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

ID: ALA5206613

Chembl Id: CHEMBL5206613

PubChem CID: 164946811

Max Phase: Preclinical

Molecular Formula: C22H20F2N6

Molecular Weight: 406.44

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1

Standard InChI:  InChI=1S/C22H20F2N6/c1-12-2-7-16-19(8-12)26-22(25-11-14-5-6-15(23)9-17(14)24)28-21(16)27-20-10-18(29-30-20)13-3-4-13/h2,5-10,13H,3-4,11H2,1H3,(H3,25,26,27,28,29,30)

Standard InChI Key:  CYMJCVZONIXLKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206613

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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: 406.44

Molecular Weight (Monoisotopic): 406.1718

AlogP: 5.17

#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: 12.98

CX Basic pKa: 5.86

CX LogP: 5.66

CX LogD: 5.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

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