4-bromo-N-(2-(3,4-dichlorophenyl)-3-(4-(methylthio)phenyl)-1-(naphthalen-1-yl)-3-oxopropyl)benzamide

ID: ALA4540169

PubChem CID: 155549776

Max Phase: Preclinical

Molecular Formula: C33H24BrCl2NO2S

Molecular Weight: 649.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(C(=O)C(c2ccc(Cl)c(Cl)c2)C(NC(=O)c2ccc(Br)cc2)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C33H24BrCl2NO2S/c1-40-25-16-11-21(12-17-25)32(38)30(23-13-18-28(35)29(36)19-23)31(37-33(39)22-9-14-24(34)15-10-22)27-8-4-6-20-5-2-3-7-26(20)27/h2-19,30-31H,1H3,(H,37,39)

Standard InChI Key:  FLLHUZZKHWFXGH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.4463  -28.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1637  -29.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3215  -31.3676    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 27 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540169

   ---

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: 649.44

Molecular Weight (Monoisotopic): 647.0088

AlogP: 9.77

#Rotatable Bonds: 8

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 9.57

CX LogD: 9.57

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -0.94

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