ID: ALA1607380
Chembl Id: CHEMBL1607380
Cas Number: 379726-66-6
PubChem CID: 6533450
Max Phase: Preclinical
Molecular Formula: C23H21NO4
Molecular Weight: 375.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC
Standard InChI: InChI=1S/C23H21NO4/c1-27-19-11-10-14(13-20(19)28-2)12-15-6-5-8-17-21(23(25)26)16-7-3-4-9-18(16)24-22(15)17/h3-4,7,9-13H,5-6,8H2,1-2H3,(H,25,26)/b15-12+
Standard InChI Key: WHJKJQHHFCBZKD-NTCAYCPXSA-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: 375.42 | Molecular Weight (Monoisotopic): 375.1471 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.65 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.59 | CX Basic pKa: 1.62 | CX LogP: 4.86 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.40 |
| 1. PubChem BioAssay data set, |
Source(1):
