rac-Cis-N-(2-(cyclopentanecarboxamido)benzo[d]thiazol-6-yl)-3-(naphthalen-2-ylmethylamino)cyclohexanecarboxamide

ID: ALA3220375

PubChem CID: 5276704

Max Phase: Preclinical

Molecular Formula: C31H34N4O2S

Molecular Weight: 526.71

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1

Standard InChI:  InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,37)(H,34,35,36)/t24-,25+/m1/s1

Standard InChI Key:  DJBPAGGSUSAEKT-RPBOFIJWSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Nannizzia gypsea (2039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton rubrum (3646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nakaseomyces glabratus (9108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida parapsilosis (8521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus fumigatus (16427 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NMT1 Peptide N-myristoyltransferase 1 (193 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: 526.71Molecular Weight (Monoisotopic): 526.2402AlogP: 6.87#Rotatable Bonds: 7
Polar Surface Area: 83.12Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.89CX Basic pKa: 9.73CX LogP: 5.38CX LogD: 4.81
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.25Np Likeness Score: -1.47

References

1. Liu Y, Wang Y, Dong G, Zhang Y, Wu S, Miao Z, Yao J, Zhang W, Sheng C.  (2013)  Novel benzothiazole derivatives with a broad antifungal spectrum: design, synthesis and structureactivity relationships,  (12): [10.1039/C3MD00215B]
2. Liu N, Tu J, Dong G, Wang Y, Sheng C..  (2018)  Emerging New Targets for the Treatment of Resistant Fungal Infections.,  61  (13): [PMID:29294275] [10.1021/acs.jmedchem.7b01413]

Source