ID: ALA1503651
Chembl Id: CHEMBL1503651
PubChem CID: 24790171
Max Phase: Preclinical
Molecular Formula: C20H18F2N4O
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)cn1
Standard InChI: InChI=1S/C20H18F2N4O/c1-12-5-6-13(10-23-12)20(27)25-17-3-2-4-18-15(17)11-24-26(18)19-8-7-14(21)9-16(19)22/h5-11,17H,2-4H2,1H3,(H,25,27)
Standard InChI Key: YMLHCRIZVSFEIB-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: 368.39 | Molecular Weight (Monoisotopic): 368.1449 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.36 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -2.01 |
| 1. PubChem BioAssay data set, |
Source(1):
