ID: ALA2382316
Chembl Id: CHEMBL2382316
PubChem CID: 71680873
Max Phase: Preclinical
Molecular Formula: C14H14N6O
Molecular Weight: 282.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1Nc1cnc2nc(N)nc(N)c2c1
Standard InChI: InChI=1S/C14H14N6O/c1-21-11-5-3-2-4-10(11)18-8-6-9-12(15)19-14(16)20-13(9)17-7-8/h2-7,18H,1H3,(H4,15,16,17,19,20)
Standard InChI Key: VOEHQCAZWZCCJK-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: 282.31 | Molecular Weight (Monoisotopic): 282.1229 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.02 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.07 |
| 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] |
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