benzyl (4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate

ID: ALA5290037

Chembl Id: CHEMBL5290037

Max Phase: Preclinical

Molecular Formula: C31H38N8O3

Molecular Weight: 570.70

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C31H38N8O3/c1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-30-27(29(32)33-20-34-30)28(36-39)22-8-13-25(26(18-22)41-2)35-31(40)42-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24H,9-12,14-17,19H2,1-2H3,(H,35,40)(H2,32,33,34)

Standard InChI Key:  LGMDJFPPNVPECO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290037

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 570.70

Molecular Weight (Monoisotopic): 570.3067

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 123.66

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa: 8.82

CX LogP: 4.05

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -1.10

References

1. Manetti F..  (2018)  Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials.,  155  [PMID:29908439] [10.1016/j.ejmech.2018.06.016]

Source

Source(1):

• Scientific Literature