ID: ALA61305
Chembl Id: CHEMBL61305
PubChem CID: 44301312
Max Phase: Preclinical
Molecular Formula: C22H29N5O3
Molecular Weight: 411.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)C(C)(C)C=C2C
Standard InChI: InChI=1S/C22H29N5O3/c1-13-11-22(3,4)27(6-7-30-14(2)28)19-17(13)9-15(10-18(19)29-5)8-16-12-25-21(24)26-20(16)23/h9-12H,6-8H2,1-5H3,(H4,23,24,25,26)
Standard InChI Key: QVXMBHQTROHUNM-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: 411.51 | Molecular Weight (Monoisotopic): 411.2270 | AlogP: 2.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 2.82 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: 0.12 |
| 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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