ID: ALA2382317
Chembl Id: CHEMBL2382317
PubChem CID: 71680874
Max Phase: Preclinical
Molecular Formula: C15H16N6O2
Molecular Weight: 312.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(Nc2cnc3nc(N)nc(N)c3c2)c1
Standard InChI: InChI=1S/C15H16N6O2/c1-22-9-3-4-12(23-2)11(6-9)19-8-5-10-13(16)20-15(17)21-14(10)18-7-8/h3-7,19H,1-2H3,(H4,16,17,18,20,21)
Standard InChI Key: LTABRPIQAWVNMB-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: 312.33 | Molecular Weight (Monoisotopic): 312.1335 | AlogP: 1.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.02 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.00 |
| 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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