N-(5-(2'-Amino-(1,1'-biphenyl)-4-yl)-1,3,4-thiadiazol-2-yl)-3-methylfuran-2-carboxamide

ID: ALA5268771

Chembl Id: CHEMBL5268771

Max Phase: Preclinical

Molecular Formula: C20H16N4O2S

Molecular Weight: 376.44

Names and Identifiers

Canonical SMILES:  Cc1ccoc1C(=O)Nc1nnc(-c2ccc(-c3ccccc3N)cc2)s1

Standard InChI:  InChI=1S/C20H16N4O2S/c1-12-10-11-26-17(12)18(25)22-20-24-23-19(27-20)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-11H,21H2,1H3,(H,22,24,25)

Standard InChI Key:  UCYPIWOMOPTBTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268771

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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: 376.44

Molecular Weight (Monoisotopic): 376.0994

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 94.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.43

CX Basic pKa: 3.61

CX LogP: 3.94

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.47

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