ID: ALA2440210
Chembl Id: CHEMBL2440210
PubChem CID: 2877375
Max Phase: Preclinical
Molecular Formula: C11H13ClN2S
Molecular Weight: 204.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)c(-c2csc(N)n2)c1.Cl
Standard InChI: InChI=1S/C11H12N2S.ClH/c1-7-3-4-8(2)9(5-7)10-6-14-11(12)13-10;/h3-6H,1-2H3,(H2,12,13);1H
Standard InChI Key: QXIOSDBURWNOSL-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: 204.30 | Molecular Weight (Monoisotopic): 204.0721 | AlogP: 3.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.07 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: -1.55 |
| 1. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024] [10.1021/jm4009357] |
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