ID: ALA554258
Max Phase: Preclinical
Molecular Formula: C47H63ClN6O8S
Molecular Weight: 871.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C47H62N6O8S.ClH/c48-29-17-16-28-40(44(56)52-41(33-34-19-7-5-8-20-34)42(54)45(57)49-30-31-50-62(60,61)36-23-9-6-10-24-36)51-43(55)37(35-21-12-13-22-35)25-11-3-1-2-4-18-32-53-46(58)38-26-14-15-27-39(38)47(53)59;/h5-10,14-15,19-20,23-24,26-27,35,37,40-41,50H,1-4,11-13,16-18,21-22,25,28-33,48H2,(H,49,57)(H,51,55)(H,52,56);1H/t37?,40-,41-;/m0./s1
Standard InChI Key: UTQRYTOVGFCITM-ORVCGGPXSA-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: 871.11 | Molecular Weight (Monoisotopic): 870.4350 | AlogP: 4.82 | #Rotatable Bonds: 27 |
| Polar Surface Area: 213.94 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 9.78 | CX LogP: 5.62 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 62 | QED Weighted: 0.04 | Np Likeness Score: -0.40 |
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):