5-Fluoro-N-(3-hydroxy-4-methoxybenzyl)-2-morpholinobenzamide

ID: ALA4866085

Chembl Id: CHEMBL4866085

PubChem CID: 141753586

Max Phase: Preclinical

Molecular Formula: C19H21FN2O4

Molecular Weight: 360.39

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1O

Standard InChI:  InChI=1S/C19H21FN2O4/c1-25-18-5-2-13(10-17(18)23)12-21-19(24)15-11-14(20)3-4-16(15)22-6-8-26-9-7-22/h2-5,10-11,23H,6-9,12H2,1H3,(H,21,24)

Standard InChI Key:  RNCMVGCGDYWOHU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4866085

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Associated Targets(Human)

A-431 (6446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-8 (3484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bel-7402 (4577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562/VCR (74 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HFL1 (586 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC1 Tclin Histone deacetylase (6747 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

H22 (575 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 360.39Molecular Weight (Monoisotopic): 360.1485AlogP: 2.31#Rotatable Bonds: 5
Polar Surface Area: 71.03Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.85CX Basic pKa: 0.19CX LogP: 2.34CX LogD: 2.34
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.86Np Likeness Score: -1.43

References

1. Zhu H, Li W, Shuai W, Liu Y, Yang L, Tan Y, Zheng T, Yao H, Xu J, Zhu Z, Yang DH, Chen ZS, Xu S..  (2021)  Discovery of novel N-benzylbenzamide derivatives as tubulin polymerization inhibitors with potent antitumor activities.,  216  [PMID:33676300] [10.1016/j.ejmech.2021.113316]
2. Zhu H, Tan Y, He C, Liu Y, Duan Y, Zhu W, Zheng T, Li D, Xu J, Yang DH, Chen ZS, Xu S..  (2022)  Discovery of a Novel Vascular Disrupting Agent Inhibiting Tubulin Polymerization and HDACs with Potent Antitumor Effects.,  65  (16.0): [PMID:35926141] [10.1021/acs.jmedchem.2c00681]

Source