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ID: ALA55012
Max Phase: Preclinical
Molecular Formula: C17H18N6O
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
Standard InChI: InChI=1S/C17H18N6O/c1-10(24)11-3-6-13(7-4-11)23(2)9-12-5-8-14-15(20-12)16(18)22-17(19)21-14/h3-8H,9H2,1-2H3,(H4,18,19,21,22)
Standard InChI Key: GATWXZCVAPEINN-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 68 Activities
Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase; T. gondii vs rat 463 Activities
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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: 322.37 | Molecular Weight (Monoisotopic): 322.1542 | AlogP: 2.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.17 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -0.96 |
References
| 1. Gangjee A, Zhu Y, Queener SF, Francom P, Broom AD.. (1996) Nonclassical 2,4-diamino-8-deazafolate analogues as inhibitors of dihydrofolate reductases from rat liver, Pneumocystis carinii, and Toxoplasma gondii., 39 (9): [PMID:8627607] [10.1021/jm950918e] |
Source
Source(1):