ID: ALA3931407
Chembl Id: CHEMBL3931407
PubChem CID: 52913764
Max Phase: Preclinical
Molecular Formula: C32H24F3N7O3
Molecular Weight: 611.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(C(F)(F)F)c3)c(=O)c12
Standard InChI: InChI=1S/C32H24F3N7O3/c1-45-13-5-9-20-7-4-12-24-26(20)31(44)41(16-19-6-2-10-22(14-19)32(33,34)35)25(39-24)17-42-30-27(29(36)37-18-38-30)28(40-42)21-8-3-11-23(43)15-21/h2-4,6-8,10-12,14-15,18,43H,13,16-17H2,1H3,(H2,36,37,38)
Standard InChI Key: WZVLLCCQFGLPMC-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 611.58 | Molecular Weight (Monoisotopic): 611.1893 | AlogP: 4.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 4.03 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.26 | Np Likeness Score: -1.17 |
| 1. (2016) Compounds, |
Source(1):
