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

ID: ALA5269383

Chembl Id: CHEMBL5269383

Max Phase: Preclinical

Molecular Formula: C19H19Cl2N5O2S2

Molecular Weight: 484.43

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1

Standard InChI:  InChI=1S/C19H19Cl2N5O2S2/c1-26(2)8-3-9-28-13-6-4-12(5-7-13)23-17(27)18-24-25-19(30-18)29-16-14(20)10-22-11-15(16)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,27)

Standard InChI Key:  SPMCNPTVMIPGTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269383

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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: 484.43

Molecular Weight (Monoisotopic): 483.0357

AlogP: 4.97

#Rotatable Bonds: 9

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: 12.86

CX Basic pKa: 9.26

CX LogP: 4.00

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.79

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