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

ID: ALA4779612

PubChem CID: 153529971

Max Phase: Preclinical

Molecular Formula: C26H30ClN7O5

Molecular Weight: 556.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)OCOC(=O)N1CCN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)C[C@H]1C

Standard InChI:  InChI=1S/C26H30ClN7O5/c1-14(2)25(36)38-13-39-26(37)34-9-8-33(12-15(34)3)24(35)23-28-19-7-6-17(27)10-18(19)22(30-23)29-21-11-20(31-32-21)16-4-5-16/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3,(H2,28,29,30,31,32)/t15-/m1/s1

Standard InChI Key:  BLTRTVBDRKHOKM-OAHLLOKOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779612

   ---

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: 556.02

Molecular Weight (Monoisotopic): 555.1997

AlogP: 4.07

#Rotatable Bonds: 7

Polar Surface Area: 142.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: 2.97

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.07

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