2-((3,5-dichloropyridin-4-yl)thio)-N-(3-((3-(dimethylamino)propyl)amino)-1,1-dioxido-2,3-dihydrobenzo[b]thiophen-6-yl)thiazole-5-carboxamide

ID: ALA5284905

Chembl Id: CHEMBL5284905

Max Phase: Preclinical

Molecular Formula: C22H23Cl2N5O3S3

Molecular Weight: 572.56

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC1CS(=O)(=O)c2cc(NC(=O)c3cnc(Sc4c(Cl)cncc4Cl)s3)ccc21

Standard InChI:  InChI=1S/C22H23Cl2N5O3S3/c1-29(2)7-3-6-26-17-12-35(31,32)19-8-13(4-5-14(17)19)28-21(30)18-11-27-22(33-18)34-20-15(23)9-25-10-16(20)24/h4-5,8-11,17,26H,3,6-7,12H2,1-2H3,(H,28,30)

Standard InChI Key:  BKBKTPNBWVKIQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284905

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.56

Molecular Weight (Monoisotopic): 571.0340

AlogP: 4.62

#Rotatable Bonds: 9

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.71

CX Basic pKa: 8.04

CX LogP: 3.24

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.41

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature