ID: ALA1965403
Chembl Id: CHEMBL1965403
PubChem CID: 9557730
Max Phase: Preclinical
Molecular Formula: C18H17N5O
Molecular Weight: 319.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1
Standard InChI: InChI=1S/C18H17N5O/c19-18(20)23-21-11-15-10-9-14-7-4-8-16(17(14)22-15)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H4,19,20,23)/b21-11+
Standard InChI Key: NHNDYSMOBYHFIK-SRZZPIQSSA-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: 319.37 | Molecular Weight (Monoisotopic): 319.1433 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.84 | CX LogP: 3.37 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -1.14 |
| 1. PubChem BioAssay data set, |
Source(1):
