ID: ALA1334684
Chembl Id: CHEMBL1334684
Cas Number: 474090-84-1
PubChem CID: 3243550
Max Phase: Preclinical
Molecular Formula: C20H23NO4
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC1CCCCC1)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
Standard InChI: InChI=1S/C20H23NO4/c22-19(23)18-15-8-4-7-14(15)16-11-12(9-10-17(16)21-18)20(24)25-13-5-2-1-3-6-13/h4,7,9-11,13-15,18,21H,1-3,5-6,8H2,(H,22,23)
Standard InChI Key: ICOHVCVFOZOLOK-UHFFFAOYSA-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: 341.41 | Molecular Weight (Monoisotopic): 341.1627 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.60 | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 0.28 |
| 1. PubChem BioAssay data set, |
Source(1):
