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ID: ALA300545
Max Phase: Preclinical
Molecular Formula: C18H23N5S
Molecular Weight: 341.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
Standard InChI: InChI=1S/C18H23N5S/c1-10-8-18(2,3)23-15-13(10)6-11(7-14(15)24-4)5-12-9-21-17(20)22-16(12)19/h6-9,23H,5H2,1-4H3,(H4,19,20,21,22)
Standard InChI Key: WYXYKJYNDKXGJN-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase type 1 145 Activities
Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1415 Activities
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Streptococcus pyogenes 16140 Activities
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Enterococcus faecalis 29875 Activities
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Streptococcus agalactiae 1777 Activities
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Staphylococcus aureus 210822 Activities
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Vibrio cholerae 1211 Activities
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Salmonella typhimurium 15756 Activities
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Shigella flexneri 1836 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Klebsiella aerogenes 4963 Activities
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Proteus vulgaris 5823 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: 341.48 | Molecular Weight (Monoisotopic): 341.1674 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 3.22 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 0.00 |
References
| 1. Johnson JV, Rauchman BS, Baccanari DP, Roth B.. (1989) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 12. 1,2-Dihydroquinolylmethyl analogues with high activity and specificity for bacterial dihydrofolate reductase., 32 (8): [PMID:2666668] [10.1021/jm00128a042] |
Source
Source(1):