3-((4-((2-(diethylamino)ethylamino)methyl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-5-(5-(pyridin-3-yl)thiophen-2-yl)indolin-2-one

ID: ALA4795138

PubChem CID: 139377935

Max Phase: Preclinical

Molecular Formula: C31H35N5OS

Molecular Weight: 525.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5cccnc5)s4)cc32)c1C

Standard InChI:  InChI=1S/C31H35N5OS/c1-5-36(6-2)15-14-33-19-26-20(3)28(34-21(26)4)17-25-24-16-22(9-10-27(24)35-31(25)37)29-11-12-30(38-29)23-8-7-13-32-18-23/h7-13,16-18,33-34H,5-6,14-15,19H2,1-4H3,(H,35,37)/b25-17-

Standard InChI Key:  SYXWTMAKZCUMDH-UQQQWYQISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4795138

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 525.72

Molecular Weight (Monoisotopic): 525.2562

AlogP: 6.35

#Rotatable Bonds: 10

Polar Surface Area: 73.05

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 9.25

CX LogP: 5.12

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.88

References

1.  (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