Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA19780
Max Phase: Preclinical
Molecular Formula: C11H11FN4
Molecular Weight: 218.24
Molecule Type: Small molecule
Associated Items:
ID: ALA19780
Max Phase: Preclinical
Molecular Formula: C11H11FN4
Molecular Weight: 218.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncc(Cc2ccc(F)cc2)c(N)n1
Standard InChI: InChI=1S/C11H11FN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)
Standard InChI Key: CYWWLUGRQFFCDK-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: 218.24 | Molecular Weight (Monoisotopic): 218.0968 | AlogP: 1.37 | #Rotatable Bonds: 2 |
Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 1.90 | CX LogD: 1.71 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.77 |
1. Dietrich SW, Blaney JM, Reynolds MA, Jow PY, Hansch C.. (1980) Quantitative structure-selectivity relationships. Comparison of the inhibition of Escherichia coli and bovine liver dihydrofolate reductase by 5-(substituted-benzyl)-2,4-diaminopyrimidines., 23 (11): [PMID:7005446] [10.1021/jm00185a011] |
2. Doweyko AM.. (1988) The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules., 31 (7): [PMID:3290487] [10.1021/jm00402a025] |
3. Selassie CD, Fang ZX, Li RL, Hansch C, Debnath G, Klein TE, Langridge R, Kaufman BT.. (1989) On the structure selectivity problem in drug design. A comparative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships., 32 (8): [PMID:2502631] [10.1021/jm00128a035] |
4. Loukas YL.. (2001) Adaptive neuro-fuzzy inference system: an instant and architecture-free predictor for improved QSAR studies., 44 (17): [PMID:11495588] [10.1021/jm000226c] |
5. 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] |
6. So SS, Richards WG.. (1992) Application of neural networks: quantitative structure-activity relationships of the derivatives of 2,4-diamino-5-(substituted-benzyl)pyrimidines as DHFR inhibitors., 35 (17): [PMID:1507206] [10.1021/jm00095a016] |
7. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
8. Li RL, Poe M.. (1988) Quantitative structure-activity relationships for the inhibition of Escherichia coli dihydrofolate reductase by 5-(substituted benzyl)-2,4-diaminopyrimidines., 31 (2): [PMID:3276891] [10.1021/jm00397a017] |
9. Li R, Hansch C, Kaufman BT.. (1982) A comparison of the inhibitory action of 5-(substituted-benzyl)-2,4-diaminopyrimidines on dihydrofolate reductase from chicken liver with that from bovine liver., 25 (4): [PMID:7069722] [10.1021/jm00346a020] |
10. Selassie CD, Li R, Hansch C, Khwaja TA, Dias CB.. (1982) Inhibition by 5-(substituted-benzyl)-2,4-diaminopyrimidines of murine tumor (L5178Y) cell cultures sensitive to and resistant to methotrexate. Further evidence for the sensitivity of resistant cells to hydrophobic drugs., 25 (5): [PMID:7086836] [10.1021/jm00347a007] |
11. Selassie CD, Li RL, Poe M, Hansch C.. (1991) On the optimization of hydrophobic and hydrophilic substituent interactions of 2,4-diamino-5-(substituted-benzyl)pyrimidines with dihydrofolate reductase., 34 (1): [PMID:1899453] [10.1021/jm00105a008] |
12. Li RL, Dietrich SW, Hansch C.. (1981) Quantitative structure-selectivity relationships. Comparison of the inhibition of Escherichia coli and bovine liver dihydrofolate reductase by 5-(substituted-benzyl)-2,4-diaminopyrimidines., 24 (5): [PMID:7017146] [10.1021/jm00137a012] |
13. Selassie CD, Fang ZX, Li RL, Hansch C, Klein T, Langridge R, Kaufman BT.. (1986) Inhibition of chicken liver dihydrofolate reductase by 5-(substituted benzyl)-2,4-diaminopyrimidines. A quantitative structure-activity relationship and graphics analysis., 29 (5): [PMID:3701780] [10.1021/jm00155a006] |
14. Hansch C, Li R, Blaney JM, Langridge R.. (1982) Comparison of the inhibition of Escherichia coli and Lactobacillus casei dihydrofolate reductase by 2,4-diamino-5-(substituted-benzyl)pyrimidines: quantitative structure-activity relationships, X-ray crystallography, and computer graphics in structure-activity analysis., 25 (7): [PMID:6809941] [10.1021/jm00349a003] |
15. Hopfinger AJ.. (1981) Inhibition of dihydrofolate reductase: structure-activity correlations of 2,4-diamino-5-benzylpyrimidines based upon molecular shape analysis., 24 (7): [PMID:7277386] [10.1021/jm00139a010] |
16. Hopfinger AJ.. (1983) Theory and application of molecular potential energy fields in molecular shape analysis: a quantitative structure--activity relationship study of 2,4-diamino-5-benzylpyrimidines as dihydrofolate reductase inhibitors., 26 (7): [PMID:6345782] [10.1021/jm00361a011] |
17. Blaney JM, Dietrich SW, Reynolds MA, Hansch C.. (1979) Quantitative structure-activity relationship of 5-(X-benzyl)-2,4-diaminopyrimidines inhibiting bovine liver dihydrofolate reductase., 22 (6): [PMID:458817] [10.1021/jm00192a003] |
Source(1):