ID: ALA554547
Max Phase: Preclinical
Molecular Formula: C47H63ClN8O8S
Molecular Weight: 899.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)NCCC[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/C47H62N8O8S.ClH/c48-47(49)51-28-17-27-39(43(58)54-40(32-33-18-7-5-8-19-33)41(56)44(59)50-29-30-52-64(62,63)35-22-9-6-10-23-35)53-42(57)36(34-20-12-13-21-34)24-11-3-1-2-4-16-31-55-45(60)37-25-14-15-26-38(37)46(55)61;/h5-10,14-15,18-19,22-23,25-26,34,36,39-40,52H,1-4,11-13,16-17,20-21,24,27-32H2,(H,50,59)(H,53,57)(H,54,58)(H4,48,49,51);1H/t36?,39-,40-;/m0./s1
Standard InChI Key: CTCHGRUDGTWTCL-ZLABGONNSA-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: 899.13 | Molecular Weight (Monoisotopic): 898.4411 | AlogP: 3.96 | #Rotatable Bonds: 27 |
| Polar Surface Area: 249.82 | Molecular Species: BASE | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 11.62 | CX LogP: 4.92 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.02 | Np Likeness Score: -0.36 |
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):