(S)-4-(1-(4-(5-Methylthiophen-2-yl)-1-(4-(trifluoromethyl)benzyl)-1H-1,2,3-triazole-5-carboxamido)ethyl)benzoic Acid

ID: ALA4548291

Chembl Id: CHEMBL4548291

PubChem CID: 155554217

Max Phase: Preclinical

Molecular Formula: C25H21F3N4O3S

Molecular Weight: 514.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnn(Cc3ccc(C(F)(F)F)cc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)s1

Standard InChI:  InChI=1S/C25H21F3N4O3S/c1-14-3-12-20(36-14)21-22(23(33)29-15(2)17-6-8-18(9-7-17)24(34)35)32(31-30-21)13-16-4-10-19(11-5-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,29,33)(H,34,35)/t15-/m0/s1

Standard InChI Key:  LPHVIKFHPQAYBX-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4548291

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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: 514.53

Molecular Weight (Monoisotopic): 514.1286

AlogP: 5.57

#Rotatable Bonds: 7

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.62

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