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

ID: ALA5289237

Chembl Id: CHEMBL5289237

Max Phase: Preclinical

Molecular Formula: C24H23N5O3S

Molecular Weight: 461.55

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-c2cnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)nn23)cc1

Standard InChI:  InChI=1S/C24H23N5O3S/c1-27-11-13-28(14-12-27)22(30)18-7-5-17(6-8-18)21-26-29-20(15-25-24(29)33-21)16-3-9-19(10-4-16)23(31)32-2/h3-10,15H,11-14H2,1-2H3

Standard InChI Key:  YLNVYSOHEOBKJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289237

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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: 461.55

Molecular Weight (Monoisotopic): 461.1522

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 3.52

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.48

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