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ID: ALA2382329
Max Phase: Preclinical
Molecular Formula: C16H18N6O2
Molecular Weight: 326.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(N(C)c2cnc3nc(N)nc(N)c3c2)c1
Standard InChI: InChI=1S/C16H18N6O2/c1-22(12-7-10(23-2)4-5-13(12)24-3)9-6-11-14(17)20-16(18)21-15(11)19-8-9/h4-8H,1-3H3,(H4,17,18,19,20,21)
Standard InChI Key: VHKILYSDDJYXFA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 326.36 | Molecular Weight (Monoisotopic): 326.1491 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.81 |
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):