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

ID: ALA4783877

PubChem CID: 149714689

Max Phase: Preclinical

Molecular Formula: C23H26ClN7O3

Molecular Weight: 483.96

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H26ClN7O3/c1-3-34-23(33)31-9-8-30(12-13(31)2)22(32)21-25-17-7-6-15(24)10-16(17)20(27-21)26-19-11-18(28-29-19)14-4-5-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H2,25,26,27,28,29)/t13-/m1/s1

Standard InChI Key:  AVWQQPHRUJWUSO-CYBMUJFWSA-N

Molfile:  

 
     RDKit          2D

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 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4783877

   ---

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: 483.96

Molecular Weight (Monoisotopic): 483.1786

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 116.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.18

CX Basic pKa: 2.97

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.56

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