2-(2-((4-(3-Hydroxy-4-oxo-1,4-dihydroquinolin-2-yl)-2-nitrophenyl)amino)ethoxy)ethyl 2-(2-Oxohexahydro-1H-thieno-[3,4-d]imidazol-4-yl)acetate

ID: ALA4095101

Chembl Id: CHEMBL4095101

PubChem CID: 137654312

Max Phase: Preclinical

Molecular Formula: C45H65N5O16S

Molecular Weight: 964.10

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(-c3[nH]c4ccccc4c(=O)c3O)cc2[N+](=O)[O-])N1

Standard InChI:  InChI=1S/C45H65N5O16S/c51-40(8-4-3-7-39-42-37(32-67-39)48-45(54)49-42)66-30-29-65-28-27-64-26-25-63-24-23-62-22-21-61-20-19-60-18-17-59-16-15-58-14-13-57-12-11-46-36-10-9-33(31-38(36)50(55)56)41-44(53)43(52)34-5-1-2-6-35(34)47-41/h1-2,5-6,9-10,31,37,39,42,46,53H,3-4,7-8,11-30,32H2,(H,47,52)(H2,48,49,54)/t37-,39-,42-/m0/s1

Standard InChI Key:  ZELHMSIJUWMTIZ-RYUVBBIPSA-N

Alternative Forms

  1. Parent:

    ALA4095101

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Associated Targets(Human)

EEF1A1 Tchem Elongation factor 1-alpha 1 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACTB Tbio Actin, cytoplasmic 1 (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 964.10Molecular Weight (Monoisotopic): 963.4147AlogP: 3.64#Rotatable Bonds: 38
Polar Surface Area: 258.76Molecular Species: NEUTRALHBA: 18HBD: 5
#RO5 Violations: 2HBA (Lipinski): 21HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.50CX Basic pKa: 0.61CX LogP: 2.93CX LogD: 2.93
Aromatic Rings: 3Heavy Atoms: 67QED Weighted: 0.02Np Likeness Score: -0.41

References

1. Burglová K, Rylová G, Markos A, Prichystalova H, Soural M, Petracek M, Medvedikova M, Tejral G, Sopko B, Hradil P, Dzubak P, Hajduch M, Hlavac J..  (2018)  Identification of Eukaryotic Translation Elongation Factor 1-α 1 Gamendazole-Binding Site for Binding of 3-Hydroxy-4(1 H)-quinolinones as Novel Ligands with Anticancer Activity.,  61  (7): [PMID:29498519] [10.1021/acs.jmedchem.8b00078]

Source