ID: ALA3934138
Chembl Id: CHEMBL3934138
PubChem CID: 23106418
Max Phase: Preclinical
Molecular Formula: C24H25ClN6O3S
Molecular Weight: 513.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(OCc2ccc(-c3nnn[nH]3)cc2Cl)c(N(C(C)C)S(=O)(=O)c2cccnc2)cc1C
Standard InChI: InChI=1S/C24H25ClN6O3S/c1-15(2)31(35(32,33)20-6-5-9-26-13-20)22-10-16(3)17(4)11-23(22)34-14-19-8-7-18(12-21(19)25)24-27-29-30-28-24/h5-13,15H,14H2,1-4H3,(H,27,28,29,30)
Standard InChI Key: ZOMCBCKZCUGBLE-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: 513.02 | Molecular Weight (Monoisotopic): 512.1397 | AlogP: 4.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.96 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.27 | CX Basic pKa: 1.06 | CX LogP: 4.72 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.66 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
