N-[4-Chloro-3-(trifluoromethyl)benzene-1-sulfonyl]-L-gamma-glutamyl-L-alanyl-alanyl-L-methioninamide

ID: ALA5185905

PubChem CID: 168284272

Max Phase: Preclinical

Molecular Formula: C23H31ClF3N5O8S2

Molecular Weight: 662.11

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O

Standard InChI:  InChI=1S/C23H31ClF3N5O8S2/c1-11(20(35)30-12(2)21(36)31-16(19(28)34)8-9-41-3)29-18(33)7-6-17(22(37)38)32-42(39,40)13-4-5-15(24)14(10-13)23(25,26)27/h4-5,10-12,16-17,32H,6-9H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)(H,37,38)/t11-,12-,16-,17-/m0/s1

Standard InChI Key:  ZDBUJECMHOFRFE-SYWGBEHUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5185905

    ---

Associated Targets(Human)

MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 662.11Molecular Weight (Monoisotopic): 661.1255AlogP: 0.60#Rotatable Bonds: 16
Polar Surface Area: 213.86Molecular Species: ACIDHBA: 8HBD: 6
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.30CX Basic pKa: CX LogP: 0.21CX LogD: -3.22
Aromatic Rings: 1Heavy Atoms: 42QED Weighted: 0.15Np Likeness Score: -1.04

References

1. Tabuse H, Abe-Sato K, Kanazawa H, Yashiro M, Tamura Y, Kamitani M, Hitaka K, Gunji E, Mitani A, Kojima N, Oka Y..  (2022)  Discovery of Highly Potent and Selective Matrix Metalloproteinase-7 Inhibitors by Hybridizing the S1' Subsite Binder with Short Peptides.,  65  (19.0): [PMID:36137271] [10.1021/acs.jmedchem.2c01088]

Source