ID: ALA3144829
Chembl Id: CHEMBL3144829
PubChem CID: 135541570
Max Phase: Preclinical
Molecular Formula: C17H16N4O4
Molecular Weight: 340.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O
Standard InChI: InChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,18H,1-3H3
Standard InChI Key: PCXZTQYXFOKVQP-UHFFFAOYSA-N
| 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: 340.34 | Molecular Weight (Monoisotopic): 340.1172 | AlogP: 0.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.12 | CX Basic pKa: 1.24 | CX LogP: 0.33 | CX LogD: -0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.14 |
| 1. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
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