[email protected]
CAS 1234319-68-6 Istaroxime molecular structure lightbox
CAS RN: 1234319-68-6

Istaroxime

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1234319-68-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1234319-68-6 / (2S)-2-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

Standard CAS: 1234319-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234319-68-6
Multi CAS
No
Molecular Formula
C58H80N16O14
Molecular Weight
1225.400000
Exact Mass
1224.603991
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O)O
InChI
InChI=1S/C58H80N16O14/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1
InChIKey
MWXWMWSUUYXMRA-GRKBUMBKSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
21
Fraction Csp3
0.45
Rotatable bonds
30
H-bond acceptors
15
H-bond donors
17
Molar refractivity
319.87
TPSA
478.21

LogP / Solubility

WLOGP
-3.41
MLOGP
-2.88
XLogP3
-1.2
Consensus LogP
-2.5
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us