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

ID: ALA5175892

Chembl Id: CHEMBL5175892

PubChem CID: 168272541

Max Phase: Preclinical

Molecular Formula: C21H18F2N6

Molecular Weight: 392.41

Names and Identifiers

Canonical SMILES:  Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c(F)c1

Standard InChI:  InChI=1S/C21H18F2N6/c22-14-8-7-13(16(23)9-14)11-24-21-25-17-4-2-1-3-15(17)20(27-21)26-19-10-18(28-29-19)12-5-6-12/h1-4,7-10,12H,5-6,11H2,(H3,24,25,26,27,28,29)

Standard InChI Key:  XXOVDEACMYYQHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175892

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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: 392.41

Molecular Weight (Monoisotopic): 392.1561

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.91

CX Basic pKa: 5.43

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.72

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