ID: ALA529612
Chembl Id: CHEMBL529612
PubChem CID: 44529363
Max Phase: Preclinical
Molecular Formula: C37H33F3N8O2
Molecular Weight: 678.72
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-135921 | TCMDC-135921 | TCMDC-135921|CHEMBL529612
Canonical SMILES: O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
Standard InChI: InChI=1S/C37H33F3N8O2/c38-27-8-4-9-28(39)33(27)36(49)43-25-7-3-6-24(22-25)35-34(32-10-1-2-17-48(32)46-35)31-13-15-42-37(45-31)44-26-11-12-30(29(40)23-26)41-14-5-16-47-18-20-50-21-19-47/h1-4,6-13,15,17,22-23,41H,5,14,16,18-21H2,(H,43,49)(H,42,44,45)
Standard InChI Key: BQUVZPUMLSHXNL-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: 678.72 | Molecular Weight (Monoisotopic): 678.2679 | AlogP: 7.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 7.17 | CX LogP: 6.62 | CX LogD: 6.42 |
| Aromatic Rings: 6 | Heavy Atoms: 50 | QED Weighted: 0.13 | Np Likeness Score: -1.91 |
| 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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