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

ID: ALA5271233

Chembl Id: CHEMBL5271233

Max Phase: Preclinical

Molecular Formula: C23H20N6OS

Molecular Weight: 428.52

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccc(C#N)cc5)cnc4s3)cc2)CC1

Standard InChI:  InChI=1S/C23H20N6OS/c1-27-10-12-28(13-11-27)22(30)19-8-6-18(7-9-19)21-26-29-20(15-25-23(29)31-21)17-4-2-16(14-24)3-5-17/h2-9,15H,10-13H2,1H3

Standard InChI Key:  QZAPGJZGBUIRLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271233

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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: 428.52

Molecular Weight (Monoisotopic): 428.1419

AlogP: 3.38

#Rotatable Bonds: 3

Polar Surface Area: 77.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.82

CX LogP: 3.38

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.92

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