ID: ALA1213375
Chembl Id: CHEMBL1213375
PubChem CID: 49863473
Max Phase: Preclinical
Molecular Formula: C8H16Cl2N4O3
Molecular Weight: 214.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.NOCCCNCc1cc(=O)[nH]c(=O)[nH]1
Standard InChI: InChI=1S/C8H14N4O3.2ClH/c9-15-3-1-2-10-5-6-4-7(13)12-8(14)11-6;;/h4,10H,1-3,5,9H2,(H2,11,12,13,14);2*1H
Standard InChI Key: XJTXWTJZTNWNDM-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: 214.22 | Molecular Weight (Monoisotopic): 214.1066 | AlogP: -1.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.00 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: 9.15 | CX LogP: -2.52 | CX LogD: -3.35 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.34 | Np Likeness Score: -0.66 |
| 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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