ID: ALA1475629
Chembl Id: CHEMBL1475629
PubChem CID: 44143226
Max Phase: Preclinical
Molecular Formula: C18H16F3N3O3
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(F)(F)F.Oc1cc(NCCc2cccnc2)cc2cccnc12
Standard InChI: InChI=1S/C16H15N3O.C2HF3O2/c20-15-10-14(9-13-4-2-7-19-16(13)15)18-8-5-12-3-1-6-17-11-12;3-2(4,5)1(6)7/h1-4,6-7,9-11,18,20H,5,8H2;(H,6,7)
Standard InChI Key: IVGIMCNYFDQQRZ-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 |
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| Molecular Weight: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.88 | CX Basic pKa: 5.79 | CX LogP: 2.10 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -0.67 |
| 1. PubChem BioAssay data set, |
Source(1):
