(1S,2R)-N-hydroxy-1-ethyl-2-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]cyclopentanecarboxamide

ID: ALA4077473

PubChem CID: 11856678

Max Phase: Preclinical

Molecular Formula: C25H29N3O5S

Molecular Weight: 483.59

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@]1(C(=O)NO)CCC[C@H]1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C25H29N3O5S/c1-3-25(24(29)27-30)14-6-9-23(25)28-34(31,32)20-12-10-19(11-13-20)33-16-18-15-17(2)26-22-8-5-4-7-21(18)22/h4-5,7-8,10-13,15,23,28,30H,3,6,9,14,16H2,1-2H3,(H,27,29)/t23-,25+/m1/s1

Standard InChI Key:  VIJDVTZXENDHBS-NOZRDPDXSA-N

Molfile:  

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M  END

Associated Targets(Human)

ADAM17 Tchem ADAM17 (3550 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adam17 ADAM17 (101 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: 483.59Molecular Weight (Monoisotopic): 483.1828AlogP: 3.85#Rotatable Bonds: 8
Polar Surface Area: 117.62Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.81CX Basic pKa: 5.02CX LogP: 3.58CX LogD: 3.56
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.33Np Likeness Score: -0.50

References

1. Ouvry G, Berton Y, Bhurruth-Alcor Y, Bonnary L, Bouix-Peter C, Bouquet K, Bourotte M, Chambon S, Comino C, Deprez B, Duvert D, Duvert G, Hacini-Rachinel F, Harris CS, Luzy AP, Mathieu A, Millois C, Pascau J, Pinto A, Polge G, Reitz A, Reversé K, Rosignoli C, Taquet N, Hennequin LF..  (2017)  Identification of novel TACE inhibitors compatible with topical application.,  27  (8): [PMID:28274635] [10.1016/j.bmcl.2017.02.035]

Source