US9422333, I-23

ID: ALA3954962

Chembl Id: CHEMBL3954962

PubChem CID: 44815162

Max Phase: Preclinical

Molecular Formula: C38H51F3N8O8

Molecular Weight: 804.87

Molecule Type: Small molecule

Names and Identifiers

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(OC(=O)C(F)(F)F)C(=O)NC1CC1

Standard InChI:  InChI=1S/C38H51F3N8O8/c1-3-9-25(31(35(54)45-23-14-15-23)57-37(56)38(39,40)41)46-34(53)30-24-13-8-12-22(24)20-49(30)36(55)27(19-44-28(50)4-2)47-33(52)29(21-10-6-5-7-11-21)48-32(51)26-18-42-16-17-43-26/h4,16-18,21-25,27,29-31H,2-3,5-15,19-20H2,1H3,(H,44,50)(H,45,54)(H,46,53)(H,47,52)(H,48,51)/t22-,24-,25-,27-,29-,30-,31?/m0/s1

Standard InChI Key:  UABMAUQOFZTIIT-QQWMEIISSA-N

Alternative Forms

1. Parent:

   

   ALA3954962

   [(3S)-3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-1-(cyclopropylamino)-1-oxohexan-2-yl] 2,2,2-trifluoroacetate

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: 804.87

Molecular Weight (Monoisotopic): 804.3782

AlogP: 1.61

#Rotatable Bonds: 17

Polar Surface Area: 217.89

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 0.30

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: -0.23

References

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

Source

Source(1):

• BindingDB Database