ID: ALA1366915
Chembl Id: CHEMBL1366915
Cas Number: 797814-03-0
PubChem CID: 652625
Max Phase: Preclinical
Molecular Formula: C11H15N3O
Molecular Weight: 205.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cc(N)ccc1N1CCCC1
Standard InChI: InChI=1S/C11H15N3O/c12-8-3-4-10(9(7-8)11(13)15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2,(H2,13,15)
Standard InChI Key: ZGAKJYKEQQWIJS-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: 205.26 | Molecular Weight (Monoisotopic): 205.1215 | AlogP: 0.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.00 | CX LogP: 0.51 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -1.11 |
| 1. PubChem BioAssay data set, |
Source(1):
