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ID: ALA1373969
Chembl Id: CHEMBL1373969
PubChem CID: 4381127
Max Phase: Preclinical
Molecular Formula: C21H23Cl2N3O2
Molecular Weight: 420.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1
Standard InChI: InChI=1S/C21H23Cl2N3O2/c22-13-19(27)26(18-10-4-7-16(23)12-18)20(15-6-5-11-24-14-15)21(28)25-17-8-2-1-3-9-17/h4-7,10-12,14,17,20H,1-3,8-9,13H2,(H,25,28)
Standard InChI Key: BLDIGKDTIQNPDL-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 |
Molecular Weight: 420.34 | Molecular Weight (Monoisotopic): 419.1167 | AlogP: 4.50 | #Rotatable Bonds: 6 |
Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 4.73 | CX LogP: 3.63 | CX LogD: 3.63 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.75 |
1. PubChem BioAssay data set, |
2. PubChem BioAssay data set, |
Source(1):