ID: ALA3651555
PubChem CID: 44129336
Max Phase: Preclinical
Molecular Formula: C43H49N5O7S
Molecular Weight: 779.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS(=O)(=O)C/C=C\CCN1
Standard InChI: InChI=1S/C43H49N5O7S/c49-39-28-48-38-27-32(43(51)45-56(52,53)25-6-2-5-19-44-39)13-17-36(38)41(30-8-3-1-4-9-30)42(48)31-11-15-35(16-12-31)55-29-33-26-34(47-20-7-10-40(47)50)14-18-37(33)46-21-23-54-24-22-46/h2,6,11-18,26-27,30H,1,3-5,7-10,19-25,28-29H2,(H,44,49)(H,45,51)/b6-2-
Standard InChI Key: OACKMZGAMZKRFR-KXFIGUGUSA-N
Molfile:
RDKit 2D
56 63 0 0 0 0 0 0 0 0999 V2000
3.5725 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 5.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 5.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 5.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 6.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 7.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 8.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0498 9.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 10.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 10.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 10.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 12.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4131 13.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1744 12.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 12.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 12.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 12.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 14.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 15.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2148 5.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9150 9.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 10.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4084 8.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 7.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 4.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 -1.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -2.9184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 -2.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 -3.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -2.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 -1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 1.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
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11 12 1 0
12 13 2 0
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19 20 1 0
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28 29 2 0
9 30 1 0
30 31 2 0
31 6 1 0
5 32 2 0
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33 34 1 0
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32 39 1 0
39 40 2 0
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42 43 1 0
43 44 2 0
44 4 1 0
44 39 1 0
42 45 1 0
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45 47 1 0
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48 51 1 0
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53 54 1 0
54 55 1 0
55 56 1 0
56 2 1 0
M END| 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: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 779.96 | Molecular Weight (Monoisotopic): 779.3353 | AlogP: 6.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.28 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.06 | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.22 | Np Likeness Score: -0.61 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):