(E)-N1-(3-Fluorophenyl)-N3-(3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)malonamide

ID: ALA4446361

Chembl Id: CHEMBL4446361

PubChem CID: 138454794

Max Phase: Preclinical

Molecular Formula: C23H18FN5O2

Molecular Weight: 415.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1

Standard InChI:  InChI=1S/C23H18FN5O2/c24-15-4-3-6-17(12-15)26-22(30)14-23(31)27-18-7-9-19-20(28-29-21(19)13-18)10-8-16-5-1-2-11-25-16/h1-13H,14H2,(H,26,30)(H,27,31)(H,28,29)/b10-8+

Standard InChI Key:  OLZDZYHEIBZXCI-CSKARUKUSA-N

Alternative Forms

1. Parent:

   

   ALA4446361

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 415.43

Molecular Weight (Monoisotopic): 415.1445

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: 4.59

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.58

References

1. Liu X, Wang B, Chen C, Qi Z, Zou F, Wang J, Hu C, Wang A, Ge J, Liu Q, Yu K, Hu Z, Jiang Z, Wang W, Wang L, Wang W, Ren T, Bai M, Liu Q, Liu J..  (2019)  Discovery of ( E)- N¹-(3-Fluorophenyl)- N³-(3-(2-(pyridin-2-yl)vinyl)-1 H-indazol-6-yl)malonamide (CHMFL-KIT-033) as a Novel c-KIT T670I Mutant Selective Kinase Inhibitor for Gastrointestinal Stromal Tumors (GISTs).,  62  (10): [PMID:31046271] [10.1021/acs.jmedchem.9b00176]

Source

Source(1):

• Scientific Literature