ID: ALA364887
Chembl Id: CHEMBL364887
PubChem CID: 5276657
Max Phase: Preclinical
Molecular Formula: C15H17N3O3
Molecular Weight: 287.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(Cc2ccc(CCC(N)=O)cc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C15H17N3O3/c1-10-8-18(15(21)17-14(10)20)9-12-4-2-11(3-5-12)6-7-13(16)19/h2-5,8H,6-7,9H2,1H3,(H2,16,19)(H,17,20,21)
Standard InChI Key: CLLRGSOMTDEQRP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 287.32 | Molecular Weight (Monoisotopic): 287.1270 | AlogP: 0.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.31 | CX Basic pKa: ┄ | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.79 |
| 1. Douguet D, Munier-Lehmann H, Labesse G, Pochet S.. (2005) LEA3D: a computer-aided ligand design for structure-based drug design., 48 (7): [PMID:15801836] [10.1021/jm0492296] |
| 2. Gasse C, Douguet D, Huteau V, Marchal G, Munier-Lehmann H, Pochet S.. (2008) Substituted benzyl-pyrimidines targeting thymidine monophosphate kinase of Mycobacterium tuberculosis: synthesis and in vitro anti-mycobacterial activity., 16 (11): [PMID:18467107] [10.1016/j.bmc.2008.04.045] |
| 3. (2008) Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents, |
Source(2):
