ID: ALA1438983
Chembl Id: CHEMBL1438983
PubChem CID: 3947745
Max Phase: Preclinical
Molecular Formula: C24H22Cl2N2O
Molecular Weight: 425.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
Standard InChI Key: DHVLQBMFWWTSRF-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: 425.36 | Molecular Weight (Monoisotopic): 424.1109 | AlogP: 5.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.05 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.73 | CX LogP: 5.72 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -0.56 |
| 1. PubChem BioAssay data set, |
Source(1):
