ID: ALA1800439
Chembl Id: CHEMBL1800439
PubChem CID: 56683258
Max Phase: Preclinical
Molecular Formula: C21H21ClN2S
Molecular Weight: 368.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1cccc(C#Cc2ccc3c(Cl)c(CN)sc3c2)c1)N(C)C
Standard InChI: InChI=1S/C21H21ClN2S/c1-14(24(2)3)17-6-4-5-15(11-17)7-8-16-9-10-18-19(12-16)25-20(13-23)21(18)22/h4-6,9-12,14H,13,23H2,1-3H3
Standard InChI Key: WWPNWGYPDKSGRS-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: 368.93 | Molecular Weight (Monoisotopic): 368.1114 | AlogP: 5.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.26 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.08 | CX LogP: 5.19 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.09 |
| 1. Kuduk SD, Chang RK, Di Marco CN, Dipardo RM, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Spencer RH, Kane SA, Hartman GD, Bilodeau MT.. (2011) Identification of non-amidine inhibitors of acid-sensing ion channel-3 (ASIC3)., 21 (14): [PMID:21669528] [10.1016/j.bmcl.2011.05.064] |
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