US8524716, 9

ID: ALA3651551

PubChem CID: 44129259

Max Phase: Preclinical

Molecular Formula: C37H42BrN3O4

Molecular Weight: 672.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)c(COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCCCCCCNC5=O)cc2)c1

Standard InChI:  InChI=1S/C37H42BrN3O4/c1-44-30-16-18-32(38)28(21-30)24-45-29-14-11-26(12-15-29)36-35(25-9-5-4-6-10-25)31-17-13-27-22-33(31)41(36)23-34(42)39-19-7-2-3-8-20-40-37(27)43/h11-18,21-22,25H,2-10,19-20,23-24H2,1H3,(H,39,42)(H,40,43)

Standard InChI Key:  GOGFTNBVMZIEKY-UHFFFAOYSA-N

Molfile:  

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 37 38  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3651551

   18-[4-(2-Bromo-5-methoxybenzyloxy)phenyl]-17-cyclohexyl-1,4,11-triaza-tricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

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: 672.66

Molecular Weight (Monoisotopic): 671.2359

AlogP: 8.13

#Rotatable Bonds: 6

Polar Surface Area: 81.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.42

CX LogD: 7.42

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: -0.25

References

1.  (2013)  Macrocyclic indoles as hepatitis C virus inhibitors, 

Source

Source(1):

• BindingDB Database