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

ID: ALA5288098

Chembl Id: CHEMBL5288098

Max Phase: Preclinical

Molecular Formula: C23H21N5O2S

Molecular Weight: 431.52

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H21N5O2S/c24-14-16-4-6-17(7-5-16)20-15-26-23-28(20)27-22(31-23)19-10-8-18(9-11-19)21(30)25-12-2-1-3-13-29/h4-11,15,29H,1-3,12-13H2,(H,25,30)

Standard InChI Key:  UUUBVRVITMLFJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288098

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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: 431.52

Molecular Weight (Monoisotopic): 431.1416

AlogP: 3.89

#Rotatable Bonds: 8

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: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.50

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