2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-(1-methyl-1H-indol-3-yl)ethoxy)-1H-1,2,4-triazol-1-yl)phenyl)acetamide

ID: ALA4129327

PubChem CID: 145962228

Max Phase: Preclinical

Molecular Formula: C27H22Cl3N5O2

Molecular Weight: 554.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(CCOc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccc(NC(=O)CCl)cc3)n2)c2ccccc21

Standard InChI:  InChI=1S/C27H22Cl3N5O2/c1-34-16-18(21-4-2-3-5-24(21)34)12-13-37-27-32-26(17-6-11-22(29)23(30)14-17)35(33-27)20-9-7-19(8-10-20)31-25(36)15-28/h2-11,14,16H,12-13,15H2,1H3,(H,31,36)

Standard InChI Key:  XYLQSXWSAOFUMZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  9 24  1  0
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 29 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129327

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 554.87

Molecular Weight (Monoisotopic): 553.0839

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 73.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.50

References

1. Wu G, Wang H, Zhou W, Zeng B, Mo W, Zhu K, Liu R, Zhou J, Chen C, Chen H..  (2018)  Synthesis and structure-activity relationship studies of MI-2 analogues as MALT1 inhibitors.,  26  (12): [PMID:29751989] [10.1016/j.bmc.2018.04.059]

Source

Source(1):

• Scientific Literature