4-(5-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide

ID: ALA5280197

Chembl Id: CHEMBL5280197

Max Phase: Preclinical

Molecular Formula: C24H22N6OS

Molecular Weight: 442.55

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1

Standard InChI:  InChI=1S/C24H22N6OS/c25-15-17-3-5-18(6-4-17)21-16-27-24-30(21)28-23(32-24)20-9-7-19(8-10-20)22(31)26-11-14-29-12-1-2-13-29/h3-10,16H,1-2,11-14H2,(H,26,31)

Standard InChI Key:  PXKYYYJETYKSIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280197

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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: 442.55

Molecular Weight (Monoisotopic): 442.1576

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 86.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 3.73

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -2.04

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