ID: ALA300370
Chembl Id: CHEMBL300370
PubChem CID: 44301220
Max Phase: Preclinical
Molecular Formula: C18H23N5
Molecular Weight: 309.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(C)(C)Nc2c(C)cc(Cc3cnc(N)nc3N)cc21
Standard InChI: InChI=1S/C18H23N5/c1-10-5-12(6-13-9-21-17(20)22-16(13)19)7-14-11(2)8-18(3,4)23-15(10)14/h5,7-9,23H,6H2,1-4H3,(H4,19,20,21,22)
Standard InChI Key: IRSUMZYAIDBLGO-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: 309.42 | Molecular Weight (Monoisotopic): 309.1953 | AlogP: 3.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.10 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: 0.06 |
| 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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