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

ID: ALA5283092

Chembl Id: CHEMBL5283092

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N5O2S2

Molecular Weight: 470.41

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1cccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)c1

Standard InChI:  InChI=1S/C18H17Cl2N5O2S2/c1-25(2)6-7-27-12-5-3-4-11(8-12)22-16(26)17-23-24-18(29-17)28-15-13(19)9-21-10-14(15)20/h3-5,8-10H,6-7H2,1-2H3,(H,22,26)

Standard InChI Key:  CGJCIBJLDLDORJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283092

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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: 470.41

Molecular Weight (Monoisotopic): 469.0201

AlogP: 4.58

#Rotatable Bonds: 8

Polar Surface Area: 80.24

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: 8.76

CX LogP: 3.94

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -2.02

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