ID: ALA4102883
Chembl Id: CHEMBL4102883
PubChem CID: 137657164
Max Phase: Preclinical
Molecular Formula: C22H24BCl2N3O3S
Molecular Weight: 492.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OB(O)c1ccccc1CCN1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1
Standard InChI: InChI=1S/C22H24BCl2N3O3S/c24-18-6-5-15(13-19(18)25)14-20-21(29)26-22(32-20)28-11-9-27(10-12-28)8-7-16-3-1-2-4-17(16)23(30)31/h1-6,13,29-31H,7-12,14H2
Standard InChI Key: BMYYEIFBFFDUSE-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: 492.24 | Molecular Weight (Monoisotopic): 491.1008 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Lanier M, Cole DC, Istratiy Y, Klein MG, Schwartz PA, Tjhen R, Jennings A, Hixon MS.. (2017) Repurposing Suzuki Coupling Reagents as a Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes., 60 (12): [PMID:28564542] [10.1021/acs.jmedchem.6b01224] |
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