ID: ALA528849
Chembl Id: CHEMBL528849
PubChem CID: 44526754
Max Phase: Preclinical
Molecular Formula: C24H27ClN8O
Molecular Weight: 442.53
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-134115 | TCMDC-134115 | TCMDC-134115|CHEMBL528849
Canonical SMILES: Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1.Cl
Standard InChI: InChI=1S/C24H26N8O.ClH/c1-16-13-18(7-8-21(16)32-11-9-31(2)10-12-32)28-24-27-15-17(14-25)23(30-24)29-20-6-4-3-5-19(20)22(26)33;/h3-8,13,15H,9-12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);1H
Standard InChI Key: DCPMQMOBRFBDQU-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 442.53 | Molecular Weight (Monoisotopic): 442.2230 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.41 | CX Basic pKa: 7.86 | CX LogP: 4.68 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.81 |
| 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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