N-(1-(2,4-bis(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-5-(3-chloropyridin-2-yl)isoxazole-3-carboxamide

ID: ALA5094906

Chembl Id: CHEMBL5094906

PubChem CID: 151929380

Max Phase: Preclinical

Molecular Formula: C21H12ClF6N5O2

Molecular Weight: 515.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccc2Cl)on1

Standard InChI:  InChI=1S/C21H12ClF6N5O2/c22-15-2-1-5-29-18(15)17-7-16(32-35-17)19(34)31-13-8-30-33(10-13)9-11-3-4-12(20(23,24)25)6-14(11)21(26,27)28/h1-8,10H,9H2,(H,31,34)

Standard InChI Key:  SYLOJGQFIOMIHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094906

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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: 515.80

Molecular Weight (Monoisotopic): 515.0584

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.94

CX Basic pKa: 1.30

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -2.19

References

1.  (2020)  ATF6 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data