ID: ALA1546183
Chembl Id: CHEMBL1546183
PubChem CID: 1017169
Max Phase: Preclinical
Molecular Formula: C21H19BrFNO3
Molecular Weight: 432.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
Standard InChI: InChI=1S/C21H19BrFNO3/c1-26-20-11-14(12-24-16-6-8-17(25)9-7-16)10-18(22)21(20)27-13-15-4-2-3-5-19(15)23/h2-11,24-25H,12-13H2,1H3
Standard InChI Key: NIDULHMLERISFI-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: 432.29 | Molecular Weight (Monoisotopic): 431.0532 | AlogP: 5.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.34 | CX Basic pKa: 5.30 | CX LogP: 5.19 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.90 |
| 1. PubChem BioAssay data set, |
Source(1):
