N-(3-((3-((1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)amino)phenyl)-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

ID: ALA2037211

Chembl Id: CHEMBL2037211

PubChem CID: 59804319

Max Phase: Preclinical

Molecular Formula: C32H29F3N6O2

Molecular Weight: 586.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C32H29F3N6O2/c1-40-10-12-41(13-11-40)26-15-20(14-21(16-26)32(33,34)35)30(42)38-24-5-2-4-23(17-24)37-25-7-8-27-28(18-22-6-3-9-36-22)31(43)39-29(27)19-25/h2-9,14-19,36-37H,10-13H2,1H3,(H,38,42)(H,39,43)/b28-18-

Standard InChI Key:  JECVRFZSSMBKTJ-VEILYXNESA-N

Alternative Forms

1. Parent:

   

   ALA2037211

   3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(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: 586.62

Molecular Weight (Monoisotopic): 586.2304

AlogP: 6.27

#Rotatable Bonds: 6

Polar Surface Area: 92.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.19

CX Basic pKa: 7.60

CX LogP: 5.63

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.37

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