N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide

ID: ALA5094932

Chembl Id: CHEMBL5094932

PubChem CID: 153285845

Max Phase: Preclinical

Molecular Formula: C20H13F6N7OS

Molecular Weight: 513.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1

Standard InChI:  InChI=1S/C20H13F6N7OS/c1-10(13-3-2-11(19(21,22)23)6-14(13)20(24,25)26)33-9-12(7-29-33)30-16(34)18-32-31-17(35-18)15-8-27-4-5-28-15/h2-10H,1H3,(H,30,34)/t10-/m1/s1

Standard InChI Key:  WOSRMIQXXBKGFN-SNVBAGLBSA-N

Alternative Forms

1. Parent:

   

   ALA5094932

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.43

Molecular Weight (Monoisotopic): 513.0806

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.65

CX Basic pKa: 1.22

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.89

References

1.  (2020)  ATF6 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data