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

ID: ALA5288682

Chembl Id: CHEMBL5288682

Max Phase: Preclinical

Molecular Formula: C21H17N5O2S

Molecular Weight: 403.47

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H17N5O2S/c22-12-14-2-4-15(5-3-14)18-13-24-21-26(18)25-20(29-21)17-8-6-16(7-9-17)19(28)23-10-1-11-27/h2-9,13,27H,1,10-11H2,(H,23,28)

Standard InChI Key:  LACOTCUHEDDNGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288682

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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: 403.47

Molecular Weight (Monoisotopic): 403.1103

AlogP: 3.11

#Rotatable Bonds: 6

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: 2.67

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.69

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