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ID: ALA34396
Max Phase: Preclinical
Molecular Formula: C14H21N5O
Molecular Weight: 275.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
Standard InChI: InChI=1S/C14H21N5O/c1-4-8-20-11-7-5-6-10(9-11)19-13(16)17-12(15)18-14(19,2)3/h5-7,9H,4,8H2,1-3H3,(H4,15,16,17,18)
Standard InChI Key: RYZIHLMZTFMVGB-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 66 Activities
Dihydrofolate reductase 711 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 392 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 640 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: 275.36 | Molecular Weight (Monoisotopic): 275.1746 | AlogP: 1.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.17 | CX LogP: 1.82 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.73 |
References
| 1. Hansch C, Hathaway BA, Guo ZR, Selassie CD, Dietrich SW, Blaney JM, Langridge R, Volz KW, Kaufman BT.. (1984) Crystallography, quantitative structure-activity relationships, and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazine s., 27 (2): [PMID:6420569] [10.1021/jm00368a006] |
| 2. Crippen GM.. (1997) Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data., 40 (20): [PMID:9379435] [10.1021/jm970211n] |
| 3. Selassie CD, Hansch C, Khwaja TA, Dias CB, Pentecost S.. (1984) Comparative structure-activity relationships of antifolate triazines inhibiting murine tumor cells sensitive and resistant to methotrexate., 27 (3): [PMID:6699880] [10.1021/jm00369a019] |
Source
Source(1):