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ID: ALA2435046
Max Phase: Preclinical
Molecular Formula: C20H22N2O
Molecular Weight: 306.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)n2c3c(c4ccccc42)CCN2CCC[C@]1(CC)[C@@H]32
Standard InChI: InChI=1S/C20H22N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(15)18(20)21)19(23)13(20)2/h4-5,7-8,18H,2-3,6,9-12H2,1H3/t18-,20+/m1/s1
Standard InChI Key: BYKPJQXMXVPGMZ-QUCCMNQESA-N
Associated Targets(Human)
U-266 527 Activities
RPMI-8226 44974 Activities
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LNCaP 8286 Activities
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MDA-MB-231 73002 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: 306.41 | Molecular Weight (Monoisotopic): 306.1732 | AlogP: 3.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.32 | CX LogP: 3.19 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 0.77 |
References
| 1. Woods JR, Riofski MV, Zheng MM, O'Banion MA, Mo H, Kirshner J, Colby DA.. (2013) Synthesis of 15-methylene-eburnamonine from (+)-vincamine, evaluation of anticancer activity, and investigation of mechanism of action by quantitative NMR., 23 (21): [PMID:24055047] [10.1016/j.bmcl.2013.08.095] |
Source
Source(1):