ID: ALA56757
Chembl Id: CHEMBL56757
PubChem CID: 14999859
Max Phase: Preclinical
Molecular Formula: C15H20N4O3
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC
Standard InChI: InChI=1S/C15H20N4O3/c1-20-5-6-22-12-4-3-10(8-13(12)21-2)7-11-9-18-15(17)19-14(11)16/h3-4,8-9H,5-7H2,1-2H3,(H4,16,17,18,19)
Standard InChI Key: QZGTXNUNYCKMJC-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: 304.35 | Molecular Weight (Monoisotopic): 304.1535 | AlogP: 1.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 1.39 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.43 |
| 1. 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] |
| 2. 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] |
| 3. 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] |
| 4. 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] |
| 5. 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] |
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