3-(2-chloro-N-isopentylacetamido)-N-(3-nitrobenzyl)-5-(trifluoromethyl)benzamide

ID: ALA4240266

Chembl Id: CHEMBL4240266

PubChem CID: 145982762

Max Phase: Preclinical

Molecular Formula: C22H23ClF3N3O4

Molecular Weight: 485.89

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H23ClF3N3O4/c1-14(2)6-7-28(20(30)12-23)19-10-16(9-17(11-19)22(24,25)26)21(31)27-13-15-4-3-5-18(8-15)29(32)33/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,27,31)

Standard InChI Key:  UGFIPIXTQKVDIU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4240266

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Associated Targets(Human)

TXNDC17 Tbio Thioredoxin domain-containing protein 17 (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
REEP5 Tbio Receptor expression-enhancing protein 5 (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CKAP4 Tbio Cytoskeleton-associated protein 4 (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSTO1 Tchem Glutathione transferase omega 1 (164 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HMOX2 Tchem Heme oxygenase 2 (250 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NNMT Tchem Nicotinamide N-methyltransferase (469 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: 485.89Molecular Weight (Monoisotopic): 485.1329AlogP: 5.16#Rotatable Bonds: 9
Polar Surface Area: 92.55Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 4.84CX LogD: 4.84
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.30Np Likeness Score: -1.82

References

1. Lee HY, Suciu RM, Horning BD, Vinogradova EV, Ulanovskaya OA, Cravatt BF..  (2018)  Covalent inhibitors of nicotinamide N-methyltransferase (NNMT) provide evidence for target engagement challenges in situ.,  28  (16): [PMID:29731364] [10.1016/j.bmcl.2018.04.017]

Source