ID: ALA555010
Max Phase: Preclinical
Molecular Formula: C18H22ClN3O4S
Molecular Weight: 375.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C18H21N3O4S.ClH/c19-16(13-14-7-3-1-4-8-14)17(22)18(23)20-11-12-21-26(24,25)15-9-5-2-6-10-15;/h1-10,16,21H,11-13,19H2,(H,20,23);1H/t16-;/m0./s1
Standard InChI Key: IJCSWLJHRWOJBT-NTISSMGPSA-N
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 |
|---|
Properties
| Molecular Weight: 375.45 | Molecular Weight (Monoisotopic): 375.1253 | AlogP: 0.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 6.57 | CX LogP: 1.41 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.86 |
References
| 1. Chatterjee S, Dunn D, Mallya S, Ator MA.. (1999) P'-extended alpha-ketoamide inhibitors of proteasome., 9 (17): [PMID:10498217] [10.1016/s0960-894x(99)00443-6] |
Source
Source(1):