1-[3-(2,4-Dimethyl-thiazol-5-yl)-4-oxo-2,4-dihydro-indeno[1,2-c]pyrazol-5-yl]-3-(4-methyl-piperazin-1-yl)-urea

ID: ALA325023

Chembl Id: CHEMBL325023

PubChem CID: 5288018

Max Phase: Preclinical

Molecular Formula: C21H23N7O2S

Molecular Weight: 437.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1

Standard InChI:  InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

Standard InChI Key:  KRKQVGZXTNLQSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA325023

   1-(3-(2,4-Dimethylthiazol-5-YL)-4-oxo-2,4-dihydroindeno[1,2-C]pyrazol-5-YL)-3-(4-methylpiperazin-1-YL)urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 437.53

Molecular Weight (Monoisotopic): 437.1634

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 106.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: 6.23

CX LogP: 1.54

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.35

References

1. Yue EW, DiMeo SV, Higley CA, Markwalder JA, Burton CR, Benfield PA, Grafstrom RH, Cox S, Muckelbauer JK, Smallwood AM, Chen H, Chang CH, Trainor GL, Seitz SP..  (2004)  Synthesis and evaluation of indenopyrazoles as cyclin-dependent kinase inhibitors. Part 4: Heterocycles at C3.,  14  (2): [PMID:14698155] [10.1016/j.bmcl.2003.11.008]

Source

Source(1):

• Scientific Literature