N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-(2,4-difluorobenzyl)-7-(trifluoromethyl)quinazoline-2,4-diamine

ID: ALA5193032

Chembl Id: CHEMBL5193032

PubChem CID: 168287388

Max Phase: Preclinical

Molecular Formula: C22H17F5N6

Molecular Weight: 460.41

Names and Identifiers

Canonical SMILES:  Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccc(C(F)(F)F)cc3n2)c(F)c1

Standard InChI:  InChI=1S/C22H17F5N6/c23-14-5-3-12(16(24)8-14)10-28-21-29-18-7-13(22(25,26)27)4-6-15(18)20(31-21)30-19-9-17(32-33-19)11-1-2-11/h3-9,11H,1-2,10H2,(H3,28,29,30,31,32,33)

Standard InChI Key:  DLSIYVCTRLSRIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193032

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.41

Molecular Weight (Monoisotopic): 460.1435

AlogP: 5.88

#Rotatable Bonds: 6

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa: 4.81

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.77

References

1. Wu T, Qin Q, Lv R, Liu N, Yin W, Hao C, Sun Y, Zhang C, Sun Y, Zhao D, Cheng M..  (2022)  Discovery of quinazoline derivatives CZw-124 as a pan-TRK inhibitor with potent anticancer effects in vitro and in vivo.,  238  [PMID:35617855] [10.1016/j.ejmech.2022.114451]

Source

Source(1):

• Scientific Literature