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N-((S)-1-((S)-1-((3S)-2-hydroxy-tetrahydrofuran-3-ylamino)-4-methyl-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-10H-phenothiazine-2-carboxamide

ID: ALA203244

PubChem CID: 11444285

Max Phase: Preclinical

Molecular Formula: C29H38N4O5S

Molecular Weight: 554.71

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O

Standard InChI:  InChI=1S/C29H38N4O5S/c1-16(2)13-22(28(36)33-23(14-17(3)4)27(35)31-20-11-12-38-29(20)37)32-26(34)18-9-10-25-21(15-18)30-19-7-5-6-8-24(19)39-25/h5-10,15-17,20,22-23,29-30,37H,11-14H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/t20-,22-,23-,29?/m0/s1

Standard InChI Key:  OIXYHRZFKWJACP-SFGTWLEPSA-N

Molfile:  

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M  END

Associated Targets(Human)

CAPNS1 Tbio Calpain 1 (176 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

Biocomponents

Calculated Properties

Molecular Weight: 554.71Molecular Weight (Monoisotopic): 554.2563AlogP: 3.79#Rotatable Bonds: 10
Polar Surface Area: 128.79Molecular Species: NEUTRALHBA: 7HBD: 5
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.65CX Basic pKa: CX LogP: 3.68CX LogD: 3.68
Aromatic Rings: 2Heavy Atoms: 39QED Weighted: 0.26Np Likeness Score: -0.29

References

1. Auvin S, Pignol B, Navet E, Troadec M, Carré D, Camara J, Bigg D, Chabrier PE..  (2006)  Novel dual inhibitors of calpain and lipid peroxidation with enhanced cellular activity.,  16  (6): [PMID:16380258] [10.1016/j.bmcl.2005.12.036]

Source