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

ID: ALA5271129

Chembl Id: CHEMBL5271129

Max Phase: Preclinical

Molecular Formula: C19H19Cl2N5O3S2

Molecular Weight: 500.43

Names and Identifiers

Canonical SMILES:  CN(C)CC(O)COc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1

Standard InChI:  InChI=1S/C19H19Cl2N5O3S2/c1-26(2)9-12(27)10-29-13-5-3-11(4-6-13)23-17(28)18-24-25-19(31-18)30-16-14(20)7-22-8-15(16)21/h3-8,12,27H,9-10H2,1-2H3,(H,23,28)

Standard InChI Key:  LHNDWXTVINOWDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271129

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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: 500.43

Molecular Weight (Monoisotopic): 499.0306

AlogP: 3.94

#Rotatable Bonds: 9

Polar Surface Area: 100.47

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.83

CX Basic pKa: 8.70

CX LogP: 3.31

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.75

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