ID: ALA427305
Chembl Id: CHEMBL427305
PubChem CID: 12752256
Max Phase: Preclinical
Molecular Formula: C16H20N4O3
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Standard InChI: InChI=1S/C16H20N4O3/c1-4-5-23-14-12(21-2)7-10(8-13(14)22-3)6-11-9-19-16(18)20-15(11)17/h4,7-9H,1,5-6H2,2-3H3,(H4,17,18,19,20)
Standard InChI Key: DTNHNJNHCCMWKV-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 |
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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: 316.36 | Molecular Weight (Monoisotopic): 316.1535 | AlogP: 1.81 | #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: 2.02 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 0.00 |
| 1. Roth B, Aig E, Rauckman BS, Strelitz JZ, Phillips AP, Ferone R, Bushby SR, Sigel CW.. (1981) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 5. 3',5'-Dimethoxy-4'-substituted-benzyl analogues of trimethoprim., 24 (8): [PMID:7035668] [10.1021/jm00140a005] |
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