ID: ALA3145176
Chembl Id: CHEMBL3145176
PubChem CID: 45919301
Max Phase: Preclinical
Molecular Formula: C27H22F2N4O3
Molecular Weight: 488.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(-c2ccc(F)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
Standard InChI: InChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,25,30,34,36H,1-2H3
Standard InChI Key: PVDRTWQENMSXKL-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: 488.49 | Molecular Weight (Monoisotopic): 488.1660 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.07 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.25 | CX Basic pKa: 2.48 | CX LogP: 4.66 | CX LogD: 2.76 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.05 |
| 1. PubChem BioAssay data set, |
Source(1):
