ID: ALA2006154
Chembl Id: CHEMBL2006154
PubChem CID: 6860057
Max Phase: Preclinical
Molecular Formula: C22H20FN5O
Molecular Weight: 389.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1
Standard InChI: InChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)20-7-9-21(10-8-20)29-13-18-5-3-4-6-22(18)23/h3-12,14-15H,13H2,1-2H3/b26-12+
Standard InChI Key: NTVWKXIFLUEAAW-RPPGKUMJSA-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: 389.43 | Molecular Weight (Monoisotopic): 389.1652 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.74 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.13 |
| 1. PubChem BioAssay data set, |
Source(1):
