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

ID: ALA5279032

Chembl Id: CHEMBL5279032

Max Phase: Preclinical

Molecular Formula: C24H21N5OS

Molecular Weight: 427.53

Names and Identifiers

Canonical SMILES:  CC1CCCCN1C(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1

Standard InChI:  InChI=1S/C24H21N5OS/c1-16-4-2-3-13-28(16)23(30)20-11-9-19(10-12-20)22-27-29-21(15-26-24(29)31-22)18-7-5-17(14-25)6-8-18/h5-12,15-16H,2-4,13H2,1H3

Standard InChI Key:  DHAZVVKQOCTFFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279032

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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: 427.53

Molecular Weight (Monoisotopic): 427.1467

AlogP: 5.01

#Rotatable Bonds: 3

Polar Surface Area: 74.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.88

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