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

ID: ALA5286963

Chembl Id: CHEMBL5286963

Max Phase: Preclinical

Molecular Formula: C20H15N5O2S

Molecular Weight: 389.44

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H15N5O2S/c21-11-13-1-3-14(4-2-13)17-12-23-20-25(17)24-19(28-20)16-7-5-15(6-8-16)18(27)22-9-10-26/h1-8,12,26H,9-10H2,(H,22,27)

Standard InChI Key:  VCRXHIDEBJOEFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286963

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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: 389.44

Molecular Weight (Monoisotopic): 389.0946

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 103.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 2.62

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.77

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