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ID: ALA2382326
Max Phase: Preclinical
Molecular Formula: C14H14N6
Molecular Weight: 266.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1
Standard InChI: InChI=1S/C14H14N6/c1-20(9-5-3-2-4-6-9)10-7-11-12(15)18-14(16)19-13(11)17-8-10/h2-8H,1H3,(H4,15,16,17,18,19)
Standard InChI Key: GPOMGDQKAATFBU-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
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: 266.31 | Molecular Weight (Monoisotopic): 266.1280 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.94 |
References
| 1. Gangjee A, Namjoshi OA, Raghavan S, Queener SF, Kisliuk RL, Cody V.. (2013) Design, synthesis, and molecular modeling of novel pyrido[2,3-d]pyrimidine analogues as antifolates; application of Buchwald-Hartwig aminations of heterocycles., 56 (11): [PMID:23627352] [10.1021/jm400086g] |
Source
Source(1):