[1-(3-Chlorobenzyl)-1H-indol-3-yl]methyl2-cyclohexylacetate

ID: ALA3335015

Chembl Id: CHEMBL3335015

Cas Number: 1627843-71-3

PubChem CID: 85470090

Max Phase: Preclinical

Molecular Formula: C24H26ClNO2

Molecular Weight: 395.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC1CCCCC1)OCc1cn(Cc2cccc(Cl)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H26ClNO2/c25-21-10-6-9-19(13-21)15-26-16-20(22-11-4-5-12-23(22)26)17-28-24(27)14-18-7-2-1-3-8-18/h4-6,9-13,16,18H,1-3,7-8,14-15,17H2

Standard InChI Key:  NWOFQLGEXRJKCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3335015

   Oncrasin-266

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.93

Molecular Weight (Monoisotopic): 395.1652

AlogP: 6.36

#Rotatable Bonds: 6

Polar Surface Area: 31.23

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.18

References

1. Wu S, Wang L, Huang X, Cao M, Hu J, Li H, Zhang H, Sun X, Meng QH, Hofstetter WL, Roth JA, Swisher SG, Fang B..  (2014)  Prodrug oncrasin-266 improves the stability, pharmacokinetics, and safety of NSC-743380.,  22  (19): [PMID:25182964] [10.1016/j.bmc.2014.08.006]

Source

Source(1):

• Scientific Literature