US8524716, 16

ID: ALA3651558

PubChem CID: 44129418

Max Phase: Preclinical

Molecular Formula: C45H43ClN4O3

Molecular Weight: 723.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc6cc5n4CC(=O)NCC/C=C\CCNC6=O)ccc3n2)c1

Standard InChI:  InChI=1S/C45H43ClN4O3/c1-53-35-18-20-36(29-11-16-34(46)17-12-29)38(27-35)40-22-14-31-25-32(15-21-39(31)49-40)44-43(30-9-5-4-6-10-30)37-19-13-33-26-41(37)50(44)28-42(51)47-23-7-2-3-8-24-48-45(33)52/h2-3,11-22,25-27,30H,4-10,23-24,28H2,1H3,(H,47,51)(H,48,52)/b3-2-

Standard InChI Key:  GNPALYZVQGNKAD-IHWYPQMZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3651558

   (7Z)-18-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-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: 723.32

Molecular Weight (Monoisotopic): 722.3024

AlogP: 10.10

#Rotatable Bonds: 5

Polar Surface Area: 85.25

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: 3.42

CX LogP: 9.16

CX LogD: 9.16

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: -0.21

References

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

Source

Source(1):

• BindingDB Database