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ID: ALA60827
Max Phase: Preclinical
Molecular Formula: C20H22N6
Molecular Weight: 346.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21
Standard InChI: InChI=1S/C20H22N6/c1-11-9-20(2,3)26-17-15(11)8-12(14-5-4-6-23-16(14)17)7-13-10-24-19(22)25-18(13)21/h4-6,8-10,26H,7H2,1-3H3,(H4,21,22,24,25)
Standard InChI Key: PJABDBLAJSDQEX-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: 346.44 | Molecular Weight (Monoisotopic): 346.1906 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.15 | CX LogP: 2.75 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.01 |
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):