ID: ALA586686
Chembl Id: CHEMBL586686
PubChem CID: 44532933
Max Phase: Preclinical
Molecular Formula: C26H23N7O4S
Molecular Weight: 483.56
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-138840 | TCMDC-138840 | TCMDC-138840|CHEMBL586686
Canonical SMILES: O=CO.O=S1(=O)NCc2ccc(Nc3nccc(Nc4ccc5c(cnn5Cc5ccccc5)c4)n3)cc21
Standard InChI: InChI=1S/C25H21N7O2S.CH2O2/c33-35(34)23-13-21(7-6-18(23)15-28-35)30-25-26-11-10-24(31-25)29-20-8-9-22-19(12-20)14-27-32(22)16-17-4-2-1-3-5-17;2-1-3/h1-14,28H,15-16H2,(H2,26,29,30,31);1H,(H,2,3)
Standard InChI Key: GRSQTHCHDSRGMR-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: 483.56 | Molecular Weight (Monoisotopic): 483.1477 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: 4.30 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -1.46 |
| 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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