2-methyl-N-(2-(2-(5-(3-methylbenzylthio)-1,3,4-thiadiazol-2-ylamino)-2-oxoethylthio)benzo[d]thiazol-6-yl)benzamide

ID: ALA3360916

PubChem CID: 4270640

Max Phase: Preclinical

Molecular Formula: C27H23N5O2S4

Molecular Weight: 577.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(NC(=O)c5ccccc5C)cc4s3)s2)c1

Standard InChI:  InChI=1S/C27H23N5O2S4/c1-16-6-5-8-18(12-16)14-35-27-32-31-25(38-27)30-23(33)15-36-26-29-21-11-10-19(13-22(21)37-26)28-24(34)20-9-4-3-7-17(20)2/h3-13H,14-15H2,1-2H3,(H,28,34)(H,30,31,33)

Standard InChI Key:  CKFNWDOKOSWXGZ-UHFFFAOYSA-N

Molfile:  

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    2.9186  -12.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3360916

   2-methyl-N-(2-{[2-({5-[(3-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}amino)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

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: 577.78

Molecular Weight (Monoisotopic): 577.0735

AlogP: 7.04

#Rotatable Bonds: 9

Polar Surface Area: 96.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.84

CX Basic pKa: 1.07

CX LogP: 7.54

CX LogD: 6.94

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -2.69

References

1. Hou X, Li R, Li K, Yu X, Sun JP, Fang H..  (2014)  Fast identification of novel lymphoid tyrosine phosphatase inhibitors using target-ligand interaction-based virtual screening.,  57  (22): [PMID:25372368] [10.1021/jm500692u]

Source

Source(1):

• Scientific Literature