N-(5-(2'-Amino-(1,1'-biphenyl)-4-yl)-1,3,4-thiadiazol-2-yl)-2-chloro-6-methylisonicotinamide

ID: ALA5274544

Chembl Id: CHEMBL5274544

Max Phase: Preclinical

Molecular Formula: C21H16ClN5OS

Molecular Weight: 421.91

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)Nc2nnc(-c3ccc(-c4ccccc4N)cc3)s2)cc(Cl)n1

Standard InChI:  InChI=1S/C21H16ClN5OS/c1-12-10-15(11-18(22)24-12)19(28)25-21-27-26-20(29-21)14-8-6-13(7-9-14)16-4-2-3-5-17(16)23/h2-11H,23H2,1H3,(H,25,27,28)

Standard InChI Key:  PZSLDHYTTLETHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274544

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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: 421.91

Molecular Weight (Monoisotopic): 421.0764

AlogP: 5.06

#Rotatable Bonds: 4

Polar Surface Area: 93.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.92

CX Basic pKa: 3.61

CX LogP: 4.11

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.69

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