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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:
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:
RDKit 2D
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6.4303 1.6504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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1.4278 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 662.11Molecular Weight (Monoisotopic): 661.1255AlogP: 0.60#Rotatable Bonds: 16Polar Surface Area: 213.86Molecular Species: ACIDHBA: 8HBD: 6#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.30CX Basic pKa: ┄CX LogP: 0.21CX LogD: -3.22Aromatic 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 ]