[email protected]
CAS 1370468-36-2 Elbasvir molecular structure lightbox
CAS RN: 1370468-36-2

Elbasvir

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260320 1mg / 5mg / 10mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1370468-36-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1370468-36-2 / methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Standard CAS: 1370468-36-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1370468-36-2
Multi CAS
No
Molecular Formula
C49H55N9O7
Molecular Weight
882.000000
Exact Mass
881.422445
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
InChI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
InChIKey
BVAZQCUMNICBAQ-PZHYSIFUSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
31
Fraction Csp3
0.39
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
4
Molar refractivity
243.46
TPSA
188.8

LogP / Solubility

WLOGP
8.12
MLOGP
7.22
XLogP3
6.7
Consensus LogP
7.35
Log S (ESOL)
-10.05
Class (ESOL)
Insoluble
Log S (Ali)
-12.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us