(Z)-2,4-dimethyl-5-((2-oxo-5-(1-phenyl-1H-pyrazol-4-yl)indolin-3-ylidene)methyl)-N-(5-phenylpiperidin-3-yl)-1H-pyrrole-3-carboxamide dihydrochloride

ID: ALA3730479

PubChem CID: 127037113

Max Phase: Preclinical

Molecular Formula: C36H36Cl2N6O2

Molecular Weight: 582.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c(C)c1C(=O)NC1CNCC(c2ccccc2)C1.Cl.Cl

Standard InChI:  InChI=1S/C36H34N6O2.2ClH/c1-22-33(39-23(2)34(22)36(44)40-28-15-26(18-37-20-28)24-9-5-3-6-10-24)17-31-30-16-25(13-14-32(30)41-35(31)43)27-19-38-42(21-27)29-11-7-4-8-12-29;;/h3-14,16-17,19,21,26,28,37,39H,15,18,20H2,1-2H3,(H,40,44)(H,41,43);2*1H/b31-17-;;

Standard InChI Key:  QYWDJSRMAJVXEM-FYXXFSMRSA-N

Molfile:  

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M  END

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: 582.71

Molecular Weight (Monoisotopic): 582.2743

AlogP: 5.85

#Rotatable Bonds: 6

Polar Surface Area: 103.84

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.18

CX Basic pKa: 9.24

CX LogP: 5.29

CX LogD: 3.56

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.85

References

1.  (2014)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 

2.  (2019)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data