ID: ALA1213372
Chembl Id: CHEMBL1213372
PubChem CID: 25210538
Max Phase: Preclinical
Molecular Formula: C16H18N4O5
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(CNCCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1
Standard InChI: InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-18-25-6-2-5-17-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-8,10,17H,2,5-6,9H2,(H,22,23)(H2,19,20,21,24)/b18-10+
Standard InChI Key: CZTGLADCGFOCLD-VCHYOVAHSA-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: 346.34 | Molecular Weight (Monoisotopic): 346.1277 | AlogP: 0.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 136.64 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.80 | CX Basic pKa: 9.49 | CX LogP: -2.40 | CX LogD: -2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: -0.67 |
| 1. Chung S, Parker JB, Bianchet M, Amzel LM, Stivers JT.. (2009) Impact of linker strain and flexibility in the design of a fragment-based inhibitor., 5 (6): [PMID:19396178] [10.1038/nchembio.163] |
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