5-((3,5-dichloropyridin-4-yl)thio)-N-(4-((3-morpholinopropyl)amino)phenyl)-1,3,4-thiadiazole-2-carboxamide

ID: ALA5286754

Chembl Id: CHEMBL5286754

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N6O2S2

Molecular Weight: 525.49

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(NCCCN2CCOCC2)cc1)c1nnc(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C21H22Cl2N6O2S2/c22-16-12-24-13-17(23)18(16)32-21-28-27-20(33-21)19(30)26-15-4-2-14(3-5-15)25-6-1-7-29-8-10-31-11-9-29/h2-5,12-13,25H,1,6-11H2,(H,26,30)

Standard InChI Key:  IFFWWEVGRNQZPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286754

   ---

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: 525.49

Molecular Weight (Monoisotopic): 524.0623

AlogP: 4.78

#Rotatable Bonds: 9

Polar Surface Area: 92.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa: 7.30

CX LogP: 3.41

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.98

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