2,2,2-trichloroethyl (R)-4-(6-chloro-4((5-cyclopropyl-1H-pyrazol-3-yl)amino)quinazoline-2-carbonyl)-2-methylpiperazine-1-carboxylate

ID: ALA4778224

PubChem CID: 150960703

Max Phase: Preclinical

Molecular Formula: C23H23Cl4N7O3

Molecular Weight: 587.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1C(=O)OCC(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C23H23Cl4N7O3/c1-12-10-33(6-7-34(12)22(36)37-11-23(25,26)27)21(35)20-28-16-5-4-14(24)8-15(16)19(30-20)29-18-9-17(31-32-18)13-2-3-13/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H2,28,29,30,31,32)/t12-/m1/s1

Standard InChI Key:  LMAKJYIRTTUUJR-GFCCVEGCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778224

   ---

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: 587.30

Molecular Weight (Monoisotopic): 585.0616

AlogP: 5.28

#Rotatable Bonds: 5

Polar Surface Area: 116.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: 2.97

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.39

References

1. Guo J,Wang T,Wu T,Zhang K,Yin W,Zhu M,Pang Y,Hao C,He Z,Cheng M,Liu Y,Zheng J,Gu J,Zhao D.  (2020)  Synthesis, bioconversion, pharmacokinetic and pharmacodynamic evaluation of N-isopropyl-oxy-carbonyloxymethyl prodrugs of CZh-226, a potent and selective PAK4 inhibitor.,  186  [PMID:31757524] [10.1016/j.ejmech.2019.111878]

Source

Source(1):

• Scientific Literature