2-(6-(1,3-dioxoisoindolin-2-yl)benzo[d]thiazol-2-ylthio)-N-(5-(3-methylbenzylthio)-1,3,4-thiadiazol-2-yl)acetamide

ID: ALA3360906

Chembl Id: CHEMBL3360906

Cas Number: 724451-35-8

PubChem CID: 3433760

Max Phase: Preclinical

Molecular Formula: C27H19N5O3S4

Molecular Weight: 589.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1

Standard InChI:  InChI=1S/C27H19N5O3S4/c1-15-5-4-6-16(11-15)13-36-27-31-30-25(39-27)29-22(33)14-37-26-28-20-10-9-17(12-21(20)38-26)32-23(34)18-7-2-3-8-19(18)24(32)35/h2-12H,13-14H2,1H3,(H,29,30,33)

Standard InChI Key:  YXXHMCHMAVOSQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360906

   2-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}-N-{5-[(3-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide

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: 589.75

Molecular Weight (Monoisotopic): 589.0371

AlogP: 6.28

#Rotatable Bonds: 8

Polar Surface Area: 105.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.84

CX Basic pKa: 0.89

CX LogP: 6.53

CX LogD: 5.94

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: -2.46

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