ID: ALA4797384

Max Phase: Preclinical

Molecular Formula: C28H34ClN7O5

Molecular Weight: 584.08

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H34ClN7O5/c1-15-14-35(10-11-36(15)27(39)41-16(2)40-26(38)28(3,4)5)25(37)24-30-20-9-8-18(29)12-19(20)23(32-24)31-22-13-21(33-34-22)17-6-7-17/h8-9,12-13,15-17H,6-7,10-11,14H2,1-5H3,(H2,30,31,32,33,34)/t15-,16?/m1/s1

Standard InChI Key:  IRPHSIABXQRMDK-AAFJCEBUSA-N

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

Properties

Molecular Weight: 584.08

Molecular Weight (Monoisotopic): 583.2310

AlogP: 4.85

#Rotatable Bonds: 6

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: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.14

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