ID: ALA3199870
Chembl Id: CHEMBL3199870
PubChem CID: 2241667
Max Phase: Preclinical
Molecular Formula: C19H17NO4
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
Standard InChI: InChI=1S/C19H17NO4/c1-22-15-5-6-16-12(8-15)2-3-13(19(16)21)10-20-14-4-7-17-18(9-14)24-11-23-17/h4-10,21H,2-3,11H2,1H3/b20-10+
Standard InChI Key: PTVSZBCJGCHNAJ-KEBDBYFISA-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: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.28 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.50 | CX Basic pKa: 4.50 | CX LogP: 3.16 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.02 |
| 1. PubChem BioAssay data set, |
Source(1):
