US8524716, 10

ID: ALA3651552

PubChem CID: 90654175

Max Phase: Preclinical

Molecular Formula: C44H53N5O5

Molecular Weight: 731.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1

Standard InChI:  InChI=1S/C44H53N5O5/c50-40-29-49-39-28-33(44(52)46-21-7-2-1-6-20-45-40)14-18-37(39)42(31-9-4-3-5-10-31)43(49)32-12-16-36(17-13-32)54-30-34-27-35(48-22-8-11-41(48)51)15-19-38(34)47-23-25-53-26-24-47/h12-19,27-28,31H,1-11,20-26,29-30H2,(H,45,50)(H,46,52)

Standard InChI Key:  QOMMRGQGVZCXLK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3651552

   17-Cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[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: 731.94

Molecular Weight (Monoisotopic): 731.4047

AlogP: 7.32

#Rotatable Bonds: 7

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.21

Np Likeness Score: -0.66

References

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

Source

Source(1):

• BindingDB Database