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

ID: ALA5184749

Chembl Id: CHEMBL5184749

PubChem CID: 168278540

Max Phase: Preclinical

Molecular Formula: C19H15ClF2N6

Molecular Weight: 400.82

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(Cl)ccc23)n[nH]1

Standard InChI:  InChI=1S/C19H15ClF2N6/c1-10-6-17(28-27-10)25-18-14-5-3-12(20)7-16(14)24-19(26-18)23-9-11-2-4-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,23,24,25,26,27,28)

Standard InChI Key:  REWSLBJUSMBYHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184749

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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: 400.82

Molecular Weight (Monoisotopic): 400.1015

AlogP: 4.95

#Rotatable Bonds: 5

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: 12.92

CX Basic pKa: 4.64

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -2.02

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