4-(2-(4-(pyrrolidine-1-carbonyl)phenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl)benzonitrile

ID: ALA5288290

Chembl Id: CHEMBL5288290

Max Phase: Preclinical

Molecular Formula: C22H17N5OS

Molecular Weight: 399.48

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)N5CCCC5)cc4)nn23)cc1

Standard InChI:  InChI=1S/C22H17N5OS/c23-13-15-3-5-16(6-4-15)19-14-24-22-27(19)25-20(29-22)17-7-9-18(10-8-17)21(28)26-11-1-2-12-26/h3-10,14H,1-2,11-12H2

Standard InChI Key:  CHQYMHAUSYCZKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288290

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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: 399.48

Molecular Weight (Monoisotopic): 399.1154

AlogP: 4.23

#Rotatable Bonds: 3

Polar Surface Area: 74.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.94

References

1. Jin X, Qiu T, Xie J, Wei X, Wang X, Yu R, Proud C, Jiang T..  (2023)  Using Imidazo[2,1-b][1,3,4]thiadiazol Skeleton to Design and Synthesize Novel MNK Inhibitors.,  14  (1.0): [PMID:36655132] [10.1021/acsmedchemlett.2c00442]

Source

Source(1):

• Scientific Literature