US8524716, 17

ID: ALA3651559

PubChem CID: 44129497

Max Phase: Preclinical

Molecular Formula: C37H39N5O2S

Molecular Weight: 617.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc6cc5n4CC(=O)NCC/C=C\CCNC6=O)ccc3n2)s1

Standard InChI:  InChI=1S/C37H39N5O2S/c1-23-36(45-24(2)40-23)31-17-13-26-20-27(14-16-30(26)41-31)35-34(25-10-6-5-7-11-25)29-15-12-28-21-32(29)42(35)22-33(43)38-18-8-3-4-9-19-39-37(28)44/h3-4,12-17,20-21,25H,5-11,18-19,22H2,1-2H3,(H,38,43)(H,39,44)/b4-3-

Standard InChI Key:  FIRLZGRJVNRBFB-ARJAWSKDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3651559

   (7Z)-17-cyclohexyl-18-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-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: 617.82

Molecular Weight (Monoisotopic): 617.2824

AlogP: 7.84

#Rotatable Bonds: 3

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.81

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -0.44

References

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

Source

Source(1):

• BindingDB Database