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ID: ALA4747139
Max Phase: Preclinical
Molecular Formula: C39H55N3O7
Molecular Weight: 677.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCc1cn([C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1
Standard InChI: InChI=1S/C39H55N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(44)49-27-29-26-42(41-40-29)32-22-20-28-24-35(46-3)38(47-4)39(48-5)37(28)30-21-23-34(45-2)33(43)25-31(30)32/h21,23-26,32H,6-20,22,27H2,1-5H3/t32-/m0/s1
Standard InChI Key: HSIJCPJHXHABPS-YTTGMZPUSA-N
Associated Targets(Human)
BJAB 157 Activities
HBL-100 746 Activities
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K562 73714 Activities
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HaCaT 4069 Activities
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Jurkat 10389 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 677.88 | Molecular Weight (Monoisotopic): 677.4040 | AlogP: 8.40 | #Rotatable Bonds: 21 |
| Polar Surface Area: 111.00 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.52 | CX LogD: 8.52 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.08 | Np Likeness Score: 0.17 |
References
| 1. Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY. (2020) Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives., 63 (19.0): [PMID:32432867] [10.1021/acs.jmedchem.0c00222] |
Source
Source(1):