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

ID: ALA4797955

PubChem CID: 150850914

Max Phase: Preclinical

Molecular Formula: C26H32ClN7O3

Molecular Weight: 526.04

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H32ClN7O3/c1-3-4-5-12-37-26(36)34-11-10-33(15-16(34)2)25(35)24-28-20-9-8-18(27)13-19(20)23(30-24)29-22-14-21(31-32-22)17-6-7-17/h8-9,13-14,16-17H,3-7,10-12,15H2,1-2H3,(H2,28,29,30,31,32)/t16-/m1/s1

Standard InChI Key:  KPZXPSWJTJVNFX-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4797955

   ---

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: 526.04

Molecular Weight (Monoisotopic): 525.2255

AlogP: 5.10

#Rotatable Bonds: 8

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: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.32

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