ID: ALA546955
Chembl Id: CHEMBL546955
PubChem CID: 44526800
Max Phase: Preclinical
Molecular Formula: C22H24Cl2N6O2
Molecular Weight: 438.92
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-134144 | TCMDC-134144 | TCMDC-134144|CHEMBL546955
Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.Cl
Standard InChI: InChI=1S/C22H23ClN6O2.ClH/c1-24-21(30)17-4-2-3-5-19(17)27-20-18(23)14-25-22(28-20)26-15-6-8-16(9-7-15)29-10-12-31-13-11-29;/h2-9,14H,10-13H2,1H3,(H,24,30)(H2,25,26,27,28);1H
Standard InChI Key: UMCVCEAQKHLLKH-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: 438.92 | Molecular Weight (Monoisotopic): 438.1571 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.91 | CX Basic pKa: 3.15 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.88 |
| 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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