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ID: ALA1099319
Max Phase: Preclinical
Molecular Formula: C16H13ClN6S
Molecular Weight: 356.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)nc(CN2c3ccccc3Sc3ccc(Cl)cc32)n1
Standard InChI: InChI=1S/C16H13ClN6S/c17-9-5-6-13-11(7-9)23(10-3-1-2-4-12(10)24-13)8-14-20-15(18)22-16(19)21-14/h1-7H,8H2,(H4,18,19,20,21,22)
Standard InChI Key: QEXQZWNRCYXEBK-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 350 Activities
Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 1239 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 356.84 | Molecular Weight (Monoisotopic): 356.0611 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.69 | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.56 |
References
| 1. Bag S, Tawari NR, Degani MS, Queener SF.. (2010) Design, synthesis, biological evaluation and computational investigation of novel inhibitors of dihydrofolate reductase of opportunistic pathogens., 18 (9): [PMID:20363634] [10.1016/j.bmc.2010.03.031] |
Source
Source(1):