ID: ALA554352
Max Phase: Preclinical
Molecular Formula: C41H58ClN9O8
Molecular Weight: 803.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1
Standard InChI: InChI=1S/C41H57N9O8.ClH/c42-23-25-44-38(54)35(51)34(27-28-15-6-5-7-16-28)47-37(53)33(22-14-24-45-41(43)48-50(57)58)46-36(52)30(29-17-9-10-18-29)19-8-3-1-2-4-13-26-49-39(55)31-20-11-12-21-32(31)40(49)56;/h5-7,11-12,15-16,20-21,29-30,33-34H,1-4,8-10,13-14,17-19,22-27,42H2,(H,44,54)(H,46,52)(H,47,53)(H3,43,45,48);1H/t30?,33-,34-;/m0./s1
Standard InChI Key: KRUZCLZWUIBEJW-OJQQZOKWSA-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: 803.96 | Molecular Weight (Monoisotopic): 803.4330 | AlogP: 2.55 | #Rotatable Bonds: 25 |
| Polar Surface Area: 261.32 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 9.68 | CX LogP: 3.91 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 58 | QED Weighted: 0.02 | Np Likeness Score: -0.08 |
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):