N-(dibenzo[b,d]furan-3-yl)-2-(6-(1,3-dioxoisoindolin-2-yl)benzo[d]thiazol-2-ylthio)acetamide

ID: ALA3360917

Cas Number: 312287-02-8

PubChem CID: 3741046

Max Phase: Preclinical

Molecular Formula: C29H17N3O4S2

Molecular Weight: 535.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12

Standard InChI:  InChI=1S/C29H17N3O4S2/c33-26(30-16-9-11-19-18-5-3-4-8-23(18)36-24(19)13-16)15-37-29-31-22-12-10-17(14-25(22)38-29)32-27(34)20-6-1-2-7-21(20)28(32)35/h1-14H,15H2,(H,30,33)

Standard InChI Key:  BADUPGAAEOGWIN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3360917

   N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]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: 535.61

Molecular Weight (Monoisotopic): 535.0660

AlogP: 6.73

#Rotatable Bonds: 5

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa: 0.88

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.76

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