ID: ALA3706528
PubChem CID: 122197281
Max Phase: Preclinical
Molecular Formula: C38H50N6O6
Molecular Weight: 686.85
Molecule Type: Small molecule
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H](O)CC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Standard InChI: InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-26-18-27(45)15-13-25(26)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27+,30+,31+,32+,33-/m1/s1
Standard InChI Key: VEVTYHWFAKZKCL-DVCLJZNLSA-N
Molfile:
RDKit 2D
52 56 0 0 0 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6248 0.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1090 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0109 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7090 1.5224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8110 0.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4110 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3090 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4118 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5090 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2110 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1130 -1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9188 1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1059 2.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0141 -0.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5020 3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3028 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1136 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9139 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6150 3.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0732 -0.8848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2176 0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 -4.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -4.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 -3.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2079 3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5116 1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5067 3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 5.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 3.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 5.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 1
4 10 2 0
5 8 1 0
6 7 1 0
9 7 1 6
16 8 1 1
9 5 1 0
10 6 1 0
9 11 1 0
12 2 1 0
13 1 1 0
14 1 1 0
15 3 1 0
16 17 1 0
17 13 1 0
18 11 1 0
19 12 1 0
20 4 1 0
21 14 1 0
22 3 2 0
23 5 2 0
24 6 2 0
16 25 1 0
26 15 1 0
27 10 1 0
28 18 2 0
29 30 1 0
30 27 2 0
31 18 1 0
33 25 1 0
34 19 1 0
35 21 1 0
36 20 2 0
37 26 1 0
38 26 1 0
39 26 1 0
40 29 2 0
41 33 2 0
42 33 1 0
43 35 1 0
44 34 1 0
45 36 1 0
46 40 1 0
47 41 1 0
48 42 2 0
49 48 1 0
21 19 1 0
43 44 1 0
49 47 2 0
29 20 1 0
46 45 2 0
44 50 1 6
17 32 1 1
21 51 1 6
19 52 1 6
M ENDAlternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 686.85 | Molecular Weight (Monoisotopic): 686.3792 | AlogP: 2.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 186.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 8.35 | CX LogP: 1.77 | CX LogD: 0.78 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.17 | Np Likeness Score: 0.16 |
References
| 1. Eagling VA, Wiltshire H, Whitcombe IW, Back DJ.. (2002) CYP3A4-mediated hepatic metabolism of the HIV-1 protease inhibitor saquinavir in vitro., 32 (1): [PMID:11824416] [10.1080/00498250110085845] |
Source
Source(1):