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SID56324142
ID: ALA1396328
Chembl Id: CHEMBL1396328
PubChem CID: 24982832
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O2S
Molecular Weight: 399.90
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1
Standard InChI: InChI=1S/C20H18ClN3O2S/c1-13(25)23-8-10-24(11-9-23)20(26)15-12-17(18-6-7-19(21)27-18)22-16-5-3-2-4-14(15)16/h2-7,12H,8-11H2,1H3
Standard InChI Key: SGLSAQMWQLTURO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 399.90 | Molecular Weight (Monoisotopic): 399.0808 | AlogP: 3.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.28 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
