ID: ALA431685
Chembl Id: CHEMBL431685
PubChem CID: 11308128
Max Phase: Preclinical
Molecular Formula: C37H56O8
Molecular Weight: 628.85
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](OC(=O)CCC(=O)OC)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
Standard InChI: InChI=1S/C37H56O8/c1-20(2)21(3)11-12-22(4)25-14-15-26-24-13-16-28-35(6,7)33(42)27(45-30(40)18-17-29(39)43-10)19-36(28,8)31(24)32(41)34(37(25,26)9)44-23(5)38/h15,20,22,25,27-28,32-34,41-42H,3,11-14,16-19H2,1-2,4-10H3/t22-,25-,27-,28+,32-,33+,34+,36+,37-/m1/s1
Standard InChI Key: PJIMNXXLOIFJEJ-KFQADAJUSA-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: 628.85 | Molecular Weight (Monoisotopic): 628.3975 | AlogP: 6.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 119.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.31 | CX Basic pKa: ┄ | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: ┄ | Heavy Atoms: 45 | QED Weighted: 0.17 | Np Likeness Score: 3.03 |
| 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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