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

ID: ALA5270526

Chembl Id: CHEMBL5270526

Max Phase: Preclinical

Molecular Formula: C25H24N6O2S

Molecular Weight: 472.57

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCN5CCOCC5)cc4)nn23)cc1

Standard InChI:  InChI=1S/C25H24N6O2S/c26-16-18-2-4-19(5-3-18)22-17-28-25-31(22)29-24(34-25)21-8-6-20(7-9-21)23(32)27-10-1-11-30-12-14-33-15-13-30/h2-9,17H,1,10-15H2,(H,27,32)

Standard InChI Key:  IOBRLFTZHXZWPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270526

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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: 472.57

Molecular Weight (Monoisotopic): 472.1681

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 95.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.96

CX LogP: 3.17

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -2.03

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