2-Bromo-N-(5-(3'-hydroxy-(1,1'-biphenyl)-4-yl)-1,3,4-thiadiazol-2-yl)benzamide

ID: ALA5284133

Chembl Id: CHEMBL5284133

Max Phase: Preclinical

Molecular Formula: C21H14BrN3O2S

Molecular Weight: 452.33

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1ccccc1Br

Standard InChI:  InChI=1S/C21H14BrN3O2S/c22-18-7-2-1-6-17(18)19(27)23-21-25-24-20(28-21)14-10-8-13(9-11-14)15-4-3-5-16(26)12-15/h1-12,26H,(H,23,25,27)

Standard InChI Key:  WRBRJSBQVMFDGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284133

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.33

Molecular Weight (Monoisotopic): 450.9990

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 75.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 5.66

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.42

References

1. Potenza M, Giordano A, Chini MG, Saviano A, Kretzer C, Raucci F, Russo M, Lauro G, Terracciano S, Bruno I, Iorizzi M, Hofstetter RK, Pace S, Maione F, Werz O, Bifulco G..  (2023)  Identification of 2-Aminoacyl-1,3,4-thiadiazoles as Prostaglandin E₂ and Leukotriene Biosynthesis Inhibitors.,  14  (1.0): [PMID:36655121] [10.1021/acsmedchemlett.2c00343]

Source

Source(1):

• Scientific Literature