ID: ALA1353925
Chembl Id: CHEMBL1353925
Cas Number: 5526-78-3
PubChem CID: 5334290
Max Phase: Preclinical
Molecular Formula: C24H28N4O
Molecular Weight: 388.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OC(C)C)c1
Standard InChI: InChI=1S/C24H28N4O/c1-6-28(7-2)20-10-9-18(23(14-20)29-16(3)4)13-19(15-25)24-26-21-11-8-17(5)12-22(21)27-24/h8-14,16H,6-7H2,1-5H3,(H,26,27)/b19-13-
Standard InChI Key: CHSZSBKIAWWNAY-UYRXBGFRSA-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: 388.52 | Molecular Weight (Monoisotopic): 388.2263 | AlogP: 5.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.79 | CX Basic pKa: 4.59 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.71 |
| 1. PubChem BioAssay data set, |
Source(1):
