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

ID: ALA3728581

PubChem CID: 117622399

Max Phase: Preclinical

Molecular Formula: C34H36N6O2

Molecular Weight: 560.70

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)NC1(CN2CCCCC2)CC1

Standard InChI:  InChI=1S/C34H36N6O2/c1-22-30(36-23(2)31(22)33(42)38-34(13-14-34)21-39-15-7-4-8-16-39)18-28-27-17-24(11-12-29(27)37-32(28)41)25-19-35-40(20-25)26-9-5-3-6-10-26/h3,5-6,9-12,17-20,36H,4,7-8,13-16,21H2,1-2H3,(H,37,41)(H,38,42)/b28-18-

Standard InChI Key:  SLABCXCVYCKPSQ-VEILYXNESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3728581

   2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-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: 560.70

Molecular Weight (Monoisotopic): 560.2900

AlogP: 5.73

#Rotatable Bonds: 7

Polar Surface Area: 95.05

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.18

CX Basic pKa: 8.73

CX LogP: 5.04

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.93

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