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ID: ALA4555610
Max Phase: Preclinical
Molecular Formula: C24H31ClN4O5S
Molecular Weight: 523.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2Cl)cc1
Standard InChI: InChI=1S/C24H31ClN4O5S/c1-16-9-11-17(12-10-16)35(33,34)29-20(15-21(30)28-24(2,3)4)23(32)27-14-13-26-22(31)18-7-5-6-8-19(18)25/h5-12,20,29H,13-15H2,1-4H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1
Standard InChI Key: JHHQIPLWPQUTDO-FQEVSTJZSA-N
Associated Targets(Human)
PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)
PSMB8 Tclin Proteasome subunit beta type-8 (743 Activities)
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HepG2 (196354 Activities)
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Karpas-1106P (27 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 523.06 | Molecular Weight (Monoisotopic): 522.1704 | AlogP: 2.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 133.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.36 | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.47 |
References
| 1. Zhan W, Visone J, Ouellette T, Harris JC, Wang R, Zhang H, Singh PK, Ginn J, Sukenick G, Wong TT, Okoro JI, Scales RM, Tumwebaze PK, Rosenthal PJ, Kafsack BFC, Cooper RA, Meinke PT, Kirkman LA, Lin G.. (2019) Improvement of Asparagine Ethylenediamines as Anti-malarial Plasmodium-Selective Proteasome Inhibitors., 62 (13): [PMID:31177777] [10.1021/acs.jmedchem.9b00363] |
Source
Source(1):