N-(1-(benzo[b]thiophen-2-yl)-2-(3,4-dichlorophenyl)-3-(4-(methylthio)phenyl)-3-oxopropyl)-4-methylbenzamide

ID: ALA4474146

PubChem CID: 155536791

Max Phase: Preclinical

Molecular Formula: C32H25Cl2NO2S2

Molecular Weight: 590.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(C(=O)C(c2ccc(Cl)c(Cl)c2)C(NC(=O)c2ccc(C)cc2)c2cc3ccccc3s2)cc1

Standard InChI:  InChI=1S/C32H25Cl2NO2S2/c1-19-7-9-21(10-8-19)32(37)35-30(28-18-22-5-3-4-6-27(22)39-28)29(23-13-16-25(33)26(34)17-23)31(36)20-11-14-24(38-2)15-12-20/h3-18,29-30H,1-2H3,(H,35,37)

Standard InChI Key:  JRZXCUULQDVSHE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474146

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 590.60

Molecular Weight (Monoisotopic): 589.0704

AlogP: 9.38

#Rotatable Bonds: 8

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa: ┄

CX LogP: 9.34

CX LogD: 9.34

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.06

References

1. Chandrakar P, Gunaganti N, Parmar N, Kumar A, Singh SK, Rashid M, Wahajuddin M, Mitra K, Narender T, Kar S..  (2019)  β-Amino acid derivatives as mitochondrial complex III inhibitors of L. donovani: A promising chemotype targeting visceral leishmaniasis.,  182  [PMID:31499363] [10.1016/j.ejmech.2019.111632]

Source

Source(1):

• Scientific Literature