ID: ALA427445
Chembl Id: CHEMBL427445
PubChem CID: 44423952
Max Phase: Preclinical
Molecular Formula: C18H17N3
Molecular Weight: 275.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncc(-c2ccccc2)c(CCc2ccccc2)n1
Standard InChI: InChI=1S/C18H17N3/c19-18-20-13-16(15-9-5-2-6-10-15)17(21-18)12-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H2,19,20,21)
Standard InChI Key: BJAJSZLHJZTSRG-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: 275.36 | Molecular Weight (Monoisotopic): 275.1422 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.00 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.34 |
| 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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