ID: ALA507912
Chembl Id: CHEMBL507912
PubChem CID: 3011634
Max Phase: Preclinical
Molecular Formula: C39H54O6
Molecular Weight: 618.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
Standard InChI: InChI=1S/C39H54O6/c1-22(2)23(3)15-16-24(4)28-18-19-29-27-17-20-31-37(6,7)34(45-36(43)26-13-11-10-12-14-26)30(41)21-38(31,8)32(27)33(42)35(39(28,29)9)44-25(5)40/h10-14,19,22,24,28,30-31,33-35,41-42H,3,15-18,20-21H2,1-2,4-9H3/t24-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1
Standard InChI Key: DVSLGSMKOKGSDF-TUIWFNOGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 618.86 | Molecular Weight (Monoisotopic): 618.3920 | AlogP: 7.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.42 | CX Basic pKa: ┄ | CX LogP: 7.06 | CX LogD: 7.06 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.23 | Np Likeness Score: 2.98 |
| 1. Singh SB, Ondeyka JG, Schleif WA, Felock P, Hazuda DJ.. (2003) Chemistry and structure-activity relationship of HIV-1 integrase inhibitor integracide B and related natural products., 66 (10): [PMID:14575434] [10.1021/np030211s] |
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