ID: ALA1463795
Chembl Id: CHEMBL1463795
PubChem CID: 4406525
Max Phase: Preclinical
Molecular Formula: C18H22N4
Molecular Weight: 294.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
Standard InChI: InChI=1S/C18H22N4/c1-21-6-8-22(9-7-21)18-5-4-14-2-3-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,2-9H2,1H3
Standard InChI Key: MHCVZRUTNUXSRL-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: 294.40 | Molecular Weight (Monoisotopic): 294.1844 | AlogP: 2.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.16 | CX LogP: 1.50 | CX LogD: 0.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.02 |
| 1. PubChem BioAssay data set, |
Source(1):
