(Z)-5-((5-(1H-indazol-3-yl)-2-oxoindolin-3-ylidene)methyl)-N-(2-(diethylamino)ethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

ID: ALA3727498

Chembl Id: CHEMBL3727498

PubChem CID: 118696320

Max Phase: Preclinical

Molecular Formula: C29H32N6O2

Molecular Weight: 496.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4n[nH]c5ccccc45)cc32)c1C

Standard InChI:  InChI=1S/C29H32N6O2/c1-5-35(6-2)14-13-30-29(37)26-17(3)25(31-18(26)4)16-22-21-15-19(11-12-23(21)32-28(22)36)27-20-9-7-8-10-24(20)33-34-27/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,37)(H,32,36)(H,33,34)/b22-16-

Standard InChI Key:  PEYOYUHRDKXJEF-JWGURIENSA-N

Alternative Forms

1. Parent:

   

   ALA3727498

   ---

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: 496.62

Molecular Weight (Monoisotopic): 496.2587

AlogP: 4.74

#Rotatable Bonds: 8

Polar Surface Area: 105.91

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.06

CX Basic pKa: 9.04

CX LogP: 4.14

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.07

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