ID: ALA1469705
Chembl Id: CHEMBL1469705
PubChem CID: 4246776
Max Phase: Preclinical
Molecular Formula: C16H17N3O
Molecular Weight: 267.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCn1c2c(c3ccccc31)CCc1nonc1-2
Standard InChI: InChI=1S/C16H17N3O/c1-2-3-10-19-14-7-5-4-6-11(14)12-8-9-13-15(16(12)19)18-20-17-13/h4-7H,2-3,8-10H2,1H3
Standard InChI Key: GEQSCUMNVJZVCN-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: 267.33 | Molecular Weight (Monoisotopic): 267.1372 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.91 |
| 1. PubChem BioAssay data set, |
Source(1):
