ID: ALA156870
Chembl Id: CHEMBL156870
PubChem CID: 14840939
Max Phase: Preclinical
Molecular Formula: C16H15N5O2
Molecular Weight: 309.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c2cc(CNc3ccc(C(=O)O)cc3)ccc2n1
Standard InChI: InChI=1S/C16H15N5O2/c17-14-12-7-9(1-6-13(12)20-16(18)21-14)8-19-11-4-2-10(3-5-11)15(22)23/h1-7,19H,8H2,(H,22,23)(H4,17,18,20,21)
Standard InChI Key: JEWWEKATVXVSAS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.33 | Molecular Weight (Monoisotopic): 309.1226 | AlogP: 2.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.15 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.43 | CX Basic pKa: 7.30 | CX LogP: -0.12 | CX LogD: -0.44 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.90 |
| 1. Crippen GM.. (1980) Quantitative structure-activity relationships by distance geometry: systematic analysis of dihydrofolate reductase inhibitors., 23 (6): [PMID:7392027] [10.1021/jm00180a004] |
| 2. Ghose AK, Crippen GM.. (1982) Quantitative structure-activity relationship by distance geometry: quinazolines as dihydrofolate reductase inhibitors., 25 (8): [PMID:7120278] [10.1021/jm00350a003] |
| 3. Hansch C, Fukunaga JY, Jow PY.. (1977) Quantitative structure-activity relationships of antimalarial and dihydrofolate reductase inhibition by quinazolines and 5-substituted benzyl-2,4-diaminopyrimidines., 20 (1): [PMID:319234] [10.1021/jm00211a020] |
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