ID: ALA1421321
Chembl Id: CHEMBL1421321
PubChem CID: 2966583
Max Phase: Preclinical
Molecular Formula: C15H15FN4O3
Molecular Weight: 318.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C15H15FN4O3/c1-4-20-11-12(18(2)15(22)19(3)13(11)21)17-14(20)23-10-7-5-9(16)6-8-10/h5-8H,4H2,1-3H3
Standard InChI Key: FOVJULHTQMOCFQ-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: 318.31 | Molecular Weight (Monoisotopic): 318.1128 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.51 |
| 1. PubChem BioAssay data set, |
Source(1):
