ID: ALA116650
Chembl Id: CHEMBL116650
PubChem CID: 13739862
Max Phase: Preclinical
Molecular Formula: C17H25N5
Molecular Weight: 299.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
Standard InChI: InChI=1S/C17H25N5/c1-9(2)13-6-11(7-14(10(3)4)15(13)18)5-12-8-21-17(20)22-16(12)19/h6-10H,5,18H2,1-4H3,(H4,19,20,21,22)
Standard InChI Key: MXXZIOROTLECGR-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 299.42 | Molecular Weight (Monoisotopic): 299.2110 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.42 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 0.00 |
| 1. Roth B, Rauckman BS, Ferone R, Baccanari DP, Champness JN, Hyde RM.. (1987) 2,4-Diamino-5-benzylpyrimidines as antibacterial agents. 7. Analysis of the effect of 3,5-dialkyl substituent size and shape on binding to four different dihydrofolate reductase enzymes., 30 (2): [PMID:3100802] [10.1021/jm00385a017] |
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