ID: ALA226249
Chembl Id: CHEMBL226249
PubChem CID: 44423944
Max Phase: Preclinical
Molecular Formula: C15H20N4O
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c(-c2ccccc2)c(CCCCCO)n1
Standard InChI: InChI=1S/C15H20N4O/c16-14-13(11-7-3-1-4-8-11)12(18-15(17)19-14)9-5-2-6-10-20/h1,3-4,7-8,20H,2,5-6,9-10H2,(H4,16,17,18,19)
Standard InChI Key: LCDBUWHSZBBBMI-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 272.35 | Molecular Weight (Monoisotopic): 272.1637 | AlogP: 2.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.73 | CX LogP: 2.04 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -0.02 |
| 1. El-Hamamsy MH, Smith AW, Thompson AS, Threadgill MD.. (2007) Structure-based design, synthesis and preliminary evaluation of selective inhibitors of dihydrofolate reductase from Mycobacterium tuberculosis., 15 (13): [PMID:17451962] [10.1016/j.bmc.2007.04.011] |
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