Entry |
|
Name |
Lenacapavir (USAN/INN) |
Formula |
C39H32ClF10N7O5S2
|
Exact mass |
967.1435
|
Mol weight |
968.2823
|
Structure |
|
Class |
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02924 UGT substrate
DG03183 UGT1A1 substrate
Transporter substrate
DG01665 ABCB1 substrate
|
Remark |
Product (DG03165): | D12162<JP/US> |
|
Efficacy |
Antiviral, HIV-1 capsid protein inhibitor |
Comment |
Treatment of HIV-1 infection
|
Target |
HIV-1 capsid protein [KO: K25306] |
Pathway |
|
Metabolism |
|
Interaction |
|
Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
J ANTIINFECTIVES FOR SYSTEMIC USE
J05 ANTIVIRALS FOR SYSTEMIC USE
J05A DIRECT ACTING ANTIVIRALS
J05AX Other antivirals
J05AX31 Lenacapavir
D12161 Lenacapavir (USAN/INN)
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG03165 Lenacapavir
D12161 Lenacapavir
DG02924 UGT substrate
DG03183 UGT1A1 substrate
DG03165 Lenacapavir
D12161 Lenacapavir
Transporter substrate
DG01665 ABCB1 substrate
DG03165 Lenacapavir
D12161 Lenacapavir
Antimicrobials [BR:br08307]
Antivirals
Entry, fusion or uncoating inhibitor
HIV core protein inhibitor
D12161 Lenacapavir (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D12161
Drug transporters
D12161
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG03165 Lenacapavir
DG02924 UGT substrate
DG03183 UGT1A1 substrate
DG03165 Lenacapavir
Transporter substrate
DG01665 ABCB1 substrate
DG03165 Lenacapavir
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 64
1 C8y C 24.0800 -13.0200
2 C8x C 22.8900 -13.7200
3 C8y C 22.8900 -15.1200
4 C8x C 24.1500 -15.8200
5 C8y C 25.3400 -15.1200
6 C8x C 25.3400 -13.6500
7 C1b C 21.7000 -15.8200
8 C1c C 20.5100 -15.1900
9 C8y C 19.2500 -15.8900
10 N5x N 18.0600 -15.2600
11 C8y C 16.8700 -15.9600
12 C8x C 16.8700 -17.3600
13 C8x C 18.0600 -17.9900
14 C8y C 19.2500 -17.2900
15 N1b N 20.4400 -13.7900
16 C5a C 19.2500 -13.0900
17 C1b C 19.2500 -11.7600
18 O5a O 18.0600 -13.8600
19 C3b C 15.6100 -15.2600
20 C3b C 14.4200 -14.5600
21 C1d C 13.1600 -13.8600
22 S4a S 11.9700 -13.2300
23 C1a C 13.9300 -12.6700
24 C1a C 12.5300 -15.1200
25 C1a C 10.7100 -12.5300
26 O3c O 12.6700 -11.9700
27 O3c O 11.2700 -14.4200
28 C8y C 20.5100 -17.9200
29 C8y C 20.5100 -19.3200
30 C8y C 21.7700 -20.0200
31 C8y C 22.9600 -19.3200
32 C8x C 22.9600 -17.9200
33 C8x C 21.7000 -17.2200
34 X Cl 24.1500 -20.0200
35 N4y N 19.5300 -20.3000
36 N5x N 20.0200 -21.5600
37 C8y C 21.4900 -21.4200
38 C1b C 18.2000 -20.0900
39 C1d C 17.2200 -21.1400
40 X F 16.3100 -22.1200
41 X F 16.2400 -20.1600
42 X F 18.2000 -22.0500
43 N1b N 22.4700 -22.4700
44 S4a S 22.0500 -23.8000
45 C1a C 21.3500 -24.9900
46 O3c O 20.8600 -23.1700
47 O3c O 23.2400 -24.5000
48 X F 26.6000 -15.7500
49 X F 24.0800 -11.6200
50 N4y N 18.0600 -11.0600
51 C8y C 18.0600 -9.6600
52 C8y C 16.7300 -9.2400
53 C8y C 15.8900 -10.3600
54 N5x N 16.6600 -11.4800
55 C1z C 18.9000 -8.5400
56 C1y C 18.0600 -7.3500
57 C1y C 16.7300 -7.8400
58 X F 20.3000 -8.5400
59 X F 19.5300 -9.8000
60 C1x C 17.0100 -6.4400
61 C1d C 14.4900 -10.3600
62 X F 13.0900 -10.3600
63 X F 14.4900 -8.9600
64 X F 14.4900 -11.7600
BOND 70
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 3 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 9 14 2
16 8 15 1 #Up
17 15 16 1
18 16 17 1
19 16 18 2
20 11 19 1
21 19 20 3
22 20 21 1
23 21 22 1
24 21 23 1
25 21 24 1
26 22 25 1
27 22 26 2
28 22 27 2
29 14 28 1
30 28 29 1
31 29 30 2
32 30 31 1
33 31 32 2
34 32 33 1
35 28 33 2
36 31 34 1
37 29 35 1
38 35 36 1
39 36 37 2
40 30 37 1
41 35 38 1
42 38 39 1
43 39 40 1
44 39 41 1
45 39 42 1
46 37 43 1
47 43 44 1
48 44 45 1
49 44 46 2
50 44 47 2
51 5 48 1
52 1 49 1
53 17 50 1
54 50 51 1
55 51 52 2
56 52 53 1
57 53 54 2
58 50 54 1
59 51 55 1
60 55 56 1
61 56 57 1
62 52 57 1
63 55 58 1
64 55 59 1
65 56 60 1
66 60 57 1
67 53 61 1
68 61 62 1
69 61 63 1
70 61 64 1
|