ID: ALA1598791
Chembl Id: CHEMBL1598791
PubChem CID: 657611
Max Phase: Preclinical
Molecular Formula: C15H14N4
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CC(C#N)=c1ccc2c(c1)NC1(CCCCC1)N=2
Standard InChI: InChI=1S/C15H14N4/c16-9-12(10-17)11-4-5-13-14(8-11)19-15(18-13)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7H2
Standard InChI Key: WFPTWGXJURKSDH-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: 250.30 | Molecular Weight (Monoisotopic): 250.1218 | AlogP: 1.59 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 71.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.08 | CX LogP: 2.07 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.30 |
| 1. PubChem BioAssay data set, |
Source(1):
