ID: ALA1442695
Chembl Id: CHEMBL1442695
PubChem CID: 6214318
Max Phase: Preclinical
Molecular Formula: C18H15NO4
Molecular Weight: 309.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC#N
Standard InChI: InChI=1S/C18H15NO4/c1-22-18-12-13(3-9-17(18)23-11-10-19)2-8-16(21)14-4-6-15(20)7-5-14/h2-9,12,20H,11H2,1H3/b8-2+
Standard InChI Key: XGWOCOPXCUBDKO-KRXBUXKQSA-N
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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 |
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| Molecular Weight: 309.32 | Molecular Weight (Monoisotopic): 309.1001 | AlogP: 3.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.87 | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.29 |
| 1. PubChem BioAssay data set, |
Source(1):
