ID: ALA292827
Chembl Id: CHEMBL292827
PubChem CID: 44301089
Max Phase: Preclinical
Molecular Formula: C18H23N5OS
Molecular Weight: 357.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)cc2[S+](C)[O-]
Standard InChI: InChI=1S/C18H23N5OS/c1-10-8-18(2,3)23-15-13(10)6-11(7-14(15)25(4)24)5-12-9-21-17(20)22-16(12)19/h6-9,23H,5H2,1-4H3,(H4,19,20,21,22)
Standard InChI Key: MJKWMNDKZZOCPO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 357.48 | Molecular Weight (Monoisotopic): 357.1623 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 1.32 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: 0.22 |
| 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] |
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