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

ID: ALA5278124

Chembl Id: CHEMBL5278124

Max Phase: Preclinical

Molecular Formula: C22H20N6OS

Molecular Weight: 416.51

Names and Identifiers

Canonical SMILES:  CN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1

Standard InChI:  InChI=1S/C22H20N6OS/c1-27(2)12-11-24-20(29)17-7-9-18(10-8-17)21-26-28-19(14-25-22(28)30-21)16-5-3-15(13-23)4-6-16/h3-10,14H,11-12H2,1-2H3,(H,24,29)

Standard InChI Key:  DXBQRCVASKKRRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278124

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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: 416.51

Molecular Weight (Monoisotopic): 416.1419

AlogP: 3.29

#Rotatable Bonds: 6

Polar Surface Area: 86.32

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 3.32

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -2.00

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