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

ID: ALA2037224

Chembl Id: CHEMBL2037224

PubChem CID: 24816435

Max Phase: Preclinical

Molecular Formula: C27H20F3N5O2

Molecular Weight: 503.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-

Standard InChI Key:  JCRUDKWPDBIGME-UCQKPKSFSA-N

Alternative Forms

1. Parent:

   

   ALA2037224

   1-(3-{[(3z)-2-Oxo-3-(1h-Pyrrol-2-Ylmethylidene)-2,3-Dihydro-1h-Indol-6-Yl]amino}phenyl)-3-[3-(Trifluoromethyl)phenyl]urea

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: 503.48

Molecular Weight (Monoisotopic): 503.1569

AlogP: 6.91

#Rotatable Bonds: 5

Polar Surface Area: 98.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.98

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -1.15

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