ID: ALA5316194
Max Phase: Preclinical
Molecular Formula: C33H40N2O7S
Molecular Weight: 608.76
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OC/C=C/CCc3c(O)cccc3C(=O)N2)cc1
Standard InChI: InChI=1S/C33H40N2O7S/c1-23(2)21-35(43(39,40)27-17-15-25(41-3)16-18-27)22-32(37)30-20-24-11-13-26(14-12-24)42-19-6-4-5-8-28-29(33(38)34-30)9-7-10-31(28)36/h4,6-7,9-18,23,30,32,36-37H,5,8,19-22H2,1-3H3,(H,34,38)/b6-4+/t30-,32+/m0/s1
Standard InChI Key: AAUAREZKHOFUNR-XHYJQIQKSA-N
Molfile:
RDKit 2D
44 47 0 0 0 0 0 0 0 0999 V2000
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-1.8295 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 0.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7429 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0284 1.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 0.6184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8862 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 -1.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3352 -1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -2.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -3.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 1.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
6 7 1 0
4 8 1 0
8 9 1 0
8 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 6
13 15 1 0
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15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
16 21 1 0
22 21 2 0
23 22 1 0
24 23 2 0
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26 25 2 0
21 26 1 0
24 27 1 0
27 28 1 0
16 29 2 0
16 30 2 0
11 31 1 0
31 32 1 0
33 32 2 0
34 33 1 0
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32 37 1 0
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39 40 1 0
40 41 2 0
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42 43 1 0
35 43 1 0
11 44 1 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | 재고상태: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | 참고 문헌 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 참고 문헌 |
|---|
| Molecular Weight: 608.76 | Molecular Weight (Monoisotopic): 608.2556 | AlogP: 4.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.19 | CX Basic pKa: ┄ | CX LogP: 5.14 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: 0.42 |
| 1. Ghosh AK, Osswald HL, Prato G.. (2016) Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS., 59 (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697] |
Source(1):