N-(6-(1-(2-((4-methyl-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)-1H-pyrazol-4-yl)-1H-indazol-3-yl)nicotinamide

ID: ALA4872941

PubChem CID: 164619493

Max Phase: Preclinical

Molecular Formula: C26H20F3N7O2

Molecular Weight: 519.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cccnc5)n[nH]c4c3)cn2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C26H20F3N7O2/c1-15-4-6-19(10-21(15)26(27,28)29)32-23(37)14-36-13-18(12-31-36)16-5-7-20-22(9-16)34-35-24(20)33-25(38)17-3-2-8-30-11-17/h2-13H,14H2,1H3,(H,32,37)(H2,33,34,35,38)

Standard InChI Key:  LNSYNFKGAXNAKD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872941

   ---

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: 519.49

Molecular Weight (Monoisotopic): 519.1631

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 117.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.95

CX Basic pKa: 3.51

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -2.02

References

1. Wang XR, Wang S, Li WB, Xu KY, Qiao XP, Jing XL, Wang ZX, Yang CJ, Chen SW..  (2021)  Design, synthesis and biological evaluation of novel 2-(4-(1H-indazol-6-yl)-1H-pyrazol-1-yl)acetamide derivatives as potent VEGFR-2 inhibitors.,  213  [PMID:33493829] [10.1016/j.ejmech.2021.113192]

Source

Source(1):

• Scientific Literature