ID: ALA4517604
Chembl Id: CHEMBL4517604
PubChem CID: 155541143
Max Phase: Preclinical
Molecular Formula: C31H34N2O5
Molecular Weight: 514.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@@]12C=C(C(=O)OC)n3c(c(c4ccccc43)CCN(/C=C/C(=O)OC)CCC1)[C@@H]2c1ccc(O)cc1
Standard InChI: InChI=1S/C31H34N2O5/c1-4-31-16-7-17-32(19-15-27(35)37-2)18-14-24-23-8-5-6-9-25(23)33(26(20-31)30(36)38-3)29(24)28(31)21-10-12-22(34)13-11-21/h5-6,8-13,15,19-20,28,34H,4,7,14,16-18H2,1-3H3/b19-15+/t28-,31-/m0/s1
Standard InChI Key: BOPUWEDTXMIGKB-PYSGXNTGSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 514.62 | Molecular Weight (Monoisotopic): 514.2468 | AlogP: 5.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.98 | CX Basic pKa: ┄ | CX LogP: 5.62 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: 0.61 |
| 1. Norwood VM, Brice-Tutt AC, Eans SO, Stacy HM, Shi G, Ratnayake R, Rocca JR, Abboud KA, Li C, Luesch H, McLaughlin JP, Huigens RW.. (2020) Preventing Morphine-Seeking Behavior through the Re-Engineering of Vincamine's Biological Activity., 63 (10): [PMID:31913038] [10.1021/acs.jmedchem.9b01924] |
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