Tert-butyl (R)-4-(6-chloro-4((5-cyclopropyl-1H-pyrazol-3-yl)amino)quinazoline-2-carbony1)-2-methyl piperazine-1-carboxylate

ID: ALA4792396

PubChem CID: 153529970

Max Phase: Preclinical

Molecular Formula: C25H30ClN7O3

Molecular Weight: 512.01

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H30ClN7O3/c1-14-13-32(9-10-33(14)24(35)36-25(2,3)4)23(34)22-27-18-8-7-16(26)11-17(18)21(29-22)28-20-12-19(30-31-20)15-5-6-15/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3,(H2,27,28,29,30,31)/t14-/m1/s1

Standard InChI Key:  RRNJKIRZKYZEQU-CQSZACIVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792396

   ---

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: 512.01

Molecular Weight (Monoisotopic): 511.2099

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 116.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: 2.97

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.50

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