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ID: ALA2430786
Max Phase: Preclinical
Molecular Formula: C19H27NO
Molecular Weight: 285.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1/C(=N\O)C=C3C=CCC[C@]3(C)[C@H]1CC2
Standard InChI: InChI=1S/C19H27NO/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20-21/h3,6,12,14-15,17,21H,4-5,7-11H2,1-2H3/b20-16-/t14-,15-,17-,18-,19-/m0/s1
Standard InChI Key: UHHZDJIGTMUITI-SIHVDJSSSA-N
Associated Targets(Human)
MCF7 126967 Activities
MKN-28 466 Activities
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HeLa 62764 Activities
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KB 17409 Activities
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Molecule Features
| 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 |
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: 285.43 | Molecular Weight (Monoisotopic): 285.2093 | AlogP: 4.95 | #Rotatable Bonds: 0 |
| Polar Surface Area: 32.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 2.97 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: 2.29 |
References
| 1. Yao J, Ye W, Liu J, Liu J, Wang C. (2013) Synthesis and cytotoxicity of (3)-3-acetyloxy-5(6)-androsten-7-one oxime and 3,5(6)-androstadien-7-one oxime, [10.1007/s00044-013-0788-9] |
Source
Source(1):