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ID: ALA1098478
Max Phase: Preclinical
Molecular Formula: C16H14N6S
Molecular Weight: 322.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)nc(CN2c3ccccc3Sc3ccccc32)n1
Standard InChI: InChI=1S/C16H14N6S/c17-15-19-14(20-16(18)21-15)9-22-10-5-1-3-7-12(10)23-13-8-4-2-6-11(13)22/h1-8H,9H2,(H4,17,18,19,20,21)
Standard InChI Key: DTHICNGLUJVBSB-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 350 Activities
Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 2343 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: 322.40 | Molecular Weight (Monoisotopic): 322.1001 | AlogP: 2.84 | #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: 3.57 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.21 |
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):