3-(4-methyl-imidazol-1-yl)-N-{3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-ylamino]-phenyl}-5-trifluoromethyl-benzamide

ID: ALA2037209

Chembl Id: CHEMBL2037209

PubChem CID: 11621097

Max Phase: Preclinical

Molecular Formula: C31H23F3N6O2

Molecular Weight: 568.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C31H23F3N6O2/c1-18-16-40(17-36-18)25-11-19(10-20(12-25)31(32,33)34)29(41)38-23-5-2-4-22(13-23)37-24-7-8-26-27(14-21-6-3-9-35-21)30(42)39-28(26)15-24/h2-17,35,37H,1H3,(H,38,41)(H,39,42)/b27-14-

Standard InChI Key:  HAFMFNSFPWDDBC-VYYCAZPPSA-N

Alternative Forms

1. Parent:

   

   ALA2037209

   3-(4-methylimidazol-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: 568.56

Molecular Weight (Monoisotopic): 568.1835

AlogP: 7.02

#Rotatable Bonds: 6

Polar Surface Area: 103.84

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: 5.91

CX LogP: 5.57

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.38

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]

2. Miao Q, Ma K, Chen D, Wu X, Jiang S..  (2019)  Targeting tropomyosin receptor kinase for cancer therapy.,  175  [PMID:31077998] [10.1016/j.ejmech.2019.04.053]

Source

Source(1):

• Scientific Literature