(Z)-N-(2-(diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(1-(4-sulfamoylphenyl)-1H-pyrazol-4-yl)indolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide

ID: ALA3728260

PubChem CID: 117622469

Max Phase: Preclinical

Molecular Formula: C31H35N7O4S

Molecular Weight: 601.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccc(S(N)(=O)=O)cc5)c4)cc32)c1C

Standard InChI:  InChI=1S/C31H35N7O4S/c1-5-37(6-2)14-13-33-31(40)29-19(3)28(35-20(29)4)16-26-25-15-21(7-12-27(25)36-30(26)39)22-17-34-38(18-22)23-8-10-24(11-9-23)43(32,41)42/h7-12,15-18,35H,5-6,13-14H2,1-4H3,(H,33,40)(H,36,39)(H2,32,41,42)/b26-16-

Standard InChI Key:  OWMANXXDVOBLCG-QQXSKIMKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3728260

   N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[1-(4-sulfamoylphenyl)pyrazol-4-yl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

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: 601.73

Molecular Weight (Monoisotopic): 601.2471

AlogP: 3.70

#Rotatable Bonds: 10

Polar Surface Area: 155.21

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.53

CX Basic pKa: 9.03

CX LogP: 2.97

CX LogD: 1.48

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.49

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