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

ID: ALA5275157

Chembl Id: CHEMBL5275157

Max Phase: Preclinical

Molecular Formula: C21H13F2N3O2S

Molecular Weight: 409.42

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1cc(F)ccc1F

Standard InChI:  InChI=1S/C21H13F2N3O2S/c22-15-8-9-18(23)17(11-15)19(28)24-21-26-25-20(29-21)13-6-4-12(5-7-13)14-2-1-3-16(27)10-14/h1-11,27H,(H,24,26,28)

Standard InChI Key:  MEAJKKNLCYUARM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275157

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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: 409.42

Molecular Weight (Monoisotopic): 409.0697

AlogP: 5.11

#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: 6.89

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.80

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