ID: ALA1994819
Chembl Id: CHEMBL1994819
PubChem CID: 53299791
Max Phase: Preclinical
Molecular Formula: C23H20BrFN2O
Molecular Weight: 439.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1Cc1c(-c2ccc(F)cc2)nc2cc(C)c(Br)c(C)n12
Standard InChI: InChI=1S/C23H20BrFN2O/c1-14-12-21-26-23(16-8-10-18(25)11-9-16)19(27(21)15(2)22(14)24)13-17-6-4-5-7-20(17)28-3/h4-12H,13H2,1-3H3
Standard InChI Key: LETMCSFLVGJNOO-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 439.33 | Molecular Weight (Monoisotopic): 438.0743 | AlogP: 6.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.54 | CX LogP: 6.12 | CX LogD: 6.11 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -1.07 |
| 1. PubChem BioAssay data set, |
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