ID: ALA3983582

Max Phase: Preclinical

Molecular Formula: C36H50N8O7

Molecular Weight: 706.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1

Standard InChI:  InChI=1S/C36H50N8O7/c1-3-9-25(31(46)35(50)40-23-14-15-23)41-34(49)30-24-13-8-12-22(24)20-44(30)36(51)27(19-39-28(45)4-2)42-33(48)29(21-10-6-5-7-11-21)43-32(47)26-18-37-16-17-38-26/h4,16-18,21-25,27,29-30H,2-3,5-15,19-20H2,1H3,(H,39,45)(H,40,50)(H,41,49)(H,42,48)(H,43,47)/t22-,24-,25-,27-,29-,30-/m0/s1

Standard InChI Key:  DBUOUSUVJFJQEU-TXJVIYQKSA-N

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

Properties

Molecular Weight: 706.84

Molecular Weight (Monoisotopic): 706.3802

AlogP: 0.70

#Rotatable Bonds: 16

Polar Surface Area: 208.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.69

CX Basic pKa: 0.30

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -0.35

References

1.  (2016)  HCV protease inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database