(E)-4-((4-(Prop-1-en-1-yl)-1-(4-(trifluoromethyl)benzyl)-1H-1,2,3-triazole-5-carboxamido)methyl)benzoic Acid

ID: ALA4455965

Chembl Id: CHEMBL4455965

PubChem CID: 155524726

Max Phase: Preclinical

Molecular Formula: C22H19F3N4O3

Molecular Weight: 444.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C22H19F3N4O3/c1-2-3-18-19(20(30)26-12-14-4-8-16(9-5-14)21(31)32)29(28-27-18)13-15-6-10-17(11-7-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,30)(H,31,32)/b3-2+

Standard InChI Key:  KIFOLGWAKJFARK-NSCUHMNNSA-N

Alternative Forms

1. Parent:

   

   ALA4455965

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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: 444.41

Molecular Weight (Monoisotopic): 444.1409

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.25

References

1. Yang JJ, Yu WW, Hu LL, Liu WJ, Lin XH, Wang W, Zhang Q, Wang PL, Tang SW, Wang X, Liu M, Lu W, Zhang HK..  (2020)  Discovery and Characterization of 1H-1,2,3-Triazole Derivatives as Novel Prostanoid EP4 Receptor Antagonists for Cancer Immunotherapy.,  63  (2): [PMID:31855426] [10.1021/acs.jmedchem.9b01269]

Source

Source(1):

• Scientific Literature