ID: ALA1332522
Chembl Id: CHEMBL1332522
PubChem CID: 4076033
Max Phase: Preclinical
Molecular Formula: C18H23N3
Molecular Weight: 281.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
Standard InChI: InChI=1S/C18H23N3/c1-3-4-9-21(2)18-8-7-14-5-6-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,3-9H2,1-2H3
Standard InChI Key: AVEFSPOGHCMTSQ-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: 281.40 | Molecular Weight (Monoisotopic): 281.1892 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.82 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.70 | CX LogP: 2.98 | CX LogD: 0.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.08 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
