2-(3-Carbamoyl-4-(piperidin-1-yl)phenyl)-3-hydroxy-4-oxo-N-pentyl-1,4-dihydroquinoline-7-carboxamide

ID: ALA4067648

Chembl Id: CHEMBL4067648

PubChem CID: 137633426

Max Phase: Preclinical

Molecular Formula: C27H32N4O4

Molecular Weight: 476.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(N4CCCCC4)c(C(N)=O)c3)[nH]c2c1

Standard InChI:  InChI=1S/C27H32N4O4/c1-2-3-5-12-29-27(35)18-8-10-19-21(16-18)30-23(25(33)24(19)32)17-9-11-22(20(15-17)26(28)34)31-13-6-4-7-14-31/h8-11,15-16,33H,2-7,12-14H2,1H3,(H2,28,34)(H,29,35)(H,30,32)

Standard InChI Key:  BGBIJENWTOVPPV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4067648

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Associated Targets(Human)

EEF1A1 Tchem Elongation factor 1-alpha 1 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U2OS (164939 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 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: 476.58Molecular Weight (Monoisotopic): 476.2424AlogP: 3.91#Rotatable Bonds: 8
Polar Surface Area: 128.52Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 10.69CX Basic pKa: 4.21CX LogP: 3.65CX LogD: 3.65
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.37Np Likeness Score: -0.61

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