1-(isobutyryloxy)ethyl (2R)-4-(6-chloro-4((5-cyclopropyl-1H-pyrazol-3-ylamino)quinazoline-2-carbonyl)-2-methylpiperazine-1-carboxylate

ID: ALA4778741

PubChem CID: 162661243

Max Phase: Preclinical

Molecular Formula: C27H32ClN7O5

Molecular Weight: 570.05

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32ClN7O5/c1-14(2)26(37)39-16(4)40-27(38)35-10-9-34(13-15(35)3)25(36)24-29-20-8-7-18(28)11-19(20)23(31-24)30-22-12-21(32-33-22)17-5-6-17/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3,(H2,29,30,31,32,33)/t15-,16?/m1/s1

Standard InChI Key:  FYOGRORUDDAFSD-AAFJCEBUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778741

   ---

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: 570.05

Molecular Weight (Monoisotopic): 569.2153

AlogP: 4.46

#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: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.08

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