N-(3-((3-((1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)amino)phenyl)-3-(trifluoromethyl)benzamide

ID: ALA2037208

Chembl Id: CHEMBL2037208

PubChem CID: 11705812

Max Phase: Preclinical

Molecular Formula: C27H19F3N4O2

Molecular Weight: 488.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1

Standard InChI:  InChI=1S/C27H19F3N4O2/c28-27(29,30)17-5-1-4-16(12-17)25(35)33-20-7-2-6-19(13-20)32-21-9-10-22-23(14-18-8-3-11-31-18)26(36)34-24(22)15-21/h1-15,31-32H,(H,33,35)(H,34,36)/b23-14-

Standard InChI Key:  HMMBZLXOFKQWRQ-UCQKPKSFSA-N

Alternative Forms

1. Parent:

   

   ALA2037208

   N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

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: 488.47

Molecular Weight (Monoisotopic): 488.1460

AlogP: 6.52

#Rotatable Bonds: 5

Polar Surface Area: 86.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.19

CX Basic pKa: ┄

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.24

References

1. Albaugh P, Fan Y, Mi Y, Sun F, Adrian F, Li N, Jia Y, Sarkisova Y, Kreusch A, Hood T, Lu M, Liu G, Huang S, Liu Z, Loren J, Tuntland T, Karanewsky DS, Seidel HM, Molteni V..  (2012)  Discovery of GNF-5837, a Selective TRK Inhibitor with Efficacy in Rodent Cancer Tumor Models.,  3  (2): [PMID:24900443] [10.1021/ml200261d]

Source

Source(1):

• Scientific Literature