ID: ALA2382322
Chembl Id: CHEMBL2382322
PubChem CID: 71681032
Max Phase: Preclinical
Molecular Formula: C13H11N7O2
Molecular Weight: 297.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c2cc(Nc3ccc([N+](=O)[O-])cc3)cnc2n1
Standard InChI: InChI=1S/C13H11N7O2/c14-11-10-5-8(6-16-12(10)19-13(15)18-11)17-7-1-3-9(4-2-7)20(21)22/h1-6,17H,(H4,14,15,16,18,19)
Standard InChI Key: LNMAKCSDDGSEEK-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: 297.28 | Molecular Weight (Monoisotopic): 297.0974 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.02 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -1.40 |
| 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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