ID: ALA531088
Chembl Id: CHEMBL531088
PubChem CID: 44526768
Max Phase: Preclinical
Molecular Formula: C23H29ClN8O
Molecular Weight: 432.53
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-134123 | TCMDC-134123 | TCMDC-134123|CHEMBL531088
Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.Cl
Standard InChI: InChI=1S/C23H28N8O.ClH/c1-16-14-26-23(29-21(16)28-19-7-5-4-6-18(19)22(32)24-2)27-17-8-9-20(25-15-17)31-12-10-30(3)11-13-31;/h4-9,14-15H,10-13H2,1-3H3,(H,24,32)(H2,26,27,28,29);1H
Standard InChI Key: OONXGDFPPWOVSC-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 432.53 | Molecular Weight (Monoisotopic): 432.2386 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: 7.58 | CX LogP: 4.42 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -1.93 |
| 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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