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

ID: ALA5094912

Chembl Id: CHEMBL5094912

PubChem CID: 147171789

Max Phase: Preclinical

Molecular Formula: C24H18F6N4O3

Molecular Weight: 524.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(C(=O)Nc2cnn([C@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)no1

Standard InChI:  InChI=1S/C24H18F6N4O3/c1-13(16-8-7-14(23(25,26)27)9-18(16)24(28,29)30)34-12-15(11-31-34)32-22(35)19-10-21(37-33-19)17-5-3-4-6-20(17)36-2/h3-13H,1-2H3,(H,32,35)/t13-/m1/s1

Standard InChI Key:  BXVXVOJVUHJPGZ-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5094912

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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: 524.42

Molecular Weight (Monoisotopic): 524.1283

AlogP: 6.45

#Rotatable Bonds: 6

Polar Surface Area: 82.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 1.21

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.59

References

1.  (2020)  ATF6 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data