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ID: ALA20874
Max Phase: Preclinical
Molecular Formula: C13H19N5
Molecular Weight: 245.33
Molecule Type: Small molecule
Associated Items:
ID: ALA20874
Max Phase: Preclinical
Molecular Formula: C13H19N5
Molecular Weight: 245.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
Standard InChI: InChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-12(15)16-11(14)17-13(18,2)3/h5-8H,4H2,1-3H3,(H4,14,15,16,17)
Standard InChI Key: MBNBZXNACITBKV-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: 245.33 | Molecular Weight (Monoisotopic): 245.1640 | AlogP: 1.43 | #Rotatable Bonds: 2 |
Polar Surface Area: 80.00 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.56 | CX LogP: 2.06 | CX LogD: 0.91 |
Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.48 |
1. Booth RG, Selassie CD, Hansch C, Santi DV.. (1987) Quantitative structure-activity relationship of triazine-antifolate inhibition of Leishmania dihydrofolate reductase and cell growth., 30 (7): [PMID:3599028] [10.1021/jm00390a017] |
2. 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] |
3. 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] |
4. 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] |
5. Marlowe CK, Selassie CD, Santi DV.. (1995) Quantitative structure-activity relationships of the inhibition of Pneumocystis carinii dihydrofolate reductase by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(X-phenyl)-s-triazines., 38 (6): [PMID:7699713] [10.1021/jm00006a016] |
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