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

ID: ALA4789499

PubChem CID: 150949311

Max Phase: Preclinical

Molecular Formula: C28H28ClN7O3

Molecular Weight: 546.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C28H28ClN7O3/c1-17-15-35(11-12-36(17)28(38)39-16-18-5-3-2-4-6-18)27(37)26-30-22-10-9-20(29)13-21(22)25(32-26)31-24-14-23(33-34-24)19-7-8-19/h2-6,9-10,13-14,17,19H,7-8,11-12,15-16H2,1H3,(H2,30,31,32,33,34)/t17-/m1/s1

Standard InChI Key:  LJTGHARCXAMOKA-QGZVFWFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789499

   ---

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: 546.03

Molecular Weight (Monoisotopic): 545.1942

AlogP: 5.11

#Rotatable Bonds: 6

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: 5.25

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.38

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