ID: ALA532472
Chembl Id: CHEMBL532472
PubChem CID: 44526825
Max Phase: Preclinical
Molecular Formula: C22H26Cl2N8O2
Molecular Weight: 468.95
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-134163 | TCMDC-134163 | TCMDC-134163|CHEMBL532472
Canonical SMILES: COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
Standard InChI: InChI=1S/C22H25ClN8O2.ClH/c1-30-8-10-31(11-9-30)17-12-14(5-6-18(17)33-2)27-22-26-13-15(23)21(29-22)28-16-4-3-7-25-19(16)20(24)32;/h3-7,12-13H,8-11H2,1-2H3,(H2,24,32)(H2,26,27,28,29);1H
Standard InChI Key: QLHWTLWHBOFAJI-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: 468.95 | Molecular Weight (Monoisotopic): 468.1789 | AlogP: 2.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.53 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: 7.51 | CX LogP: 3.92 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -1.58 |
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
| 3. PubChem BioAssay data set, |
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