ID: ALA1440892
Chembl Id: CHEMBL1440892
Cas Number: 708213-79-0
PubChem CID: 5417112
Max Phase: Preclinical
Molecular Formula: C20H21NO4
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1
Standard InChI: InChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3
Standard InChI Key: CJLPBRABBONKIB-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 339.39 | Molecular Weight (Monoisotopic): 339.1471 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.91 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.99 | CX Basic pKa: 9.17 | CX LogP: 1.89 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.10 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
