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CAS 464926-03-2 N1-[2-((1S)-1-[(3-aminopropyl)amino]-4-[di(3-amino-propyl)amino]butylcarboxamido)ethyl]-3,4-di[oleyloxy]-benzamide molecular structure lightbox
CAS RN: 464926-03-2

N1-[2-((1S)-1-[(3-aminopropyl)amino]-4-[di(3-amino-propyl)amino]butylcarboxamido)ethyl]-3,4-di[oleyloxy]-benzamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS464926-03-2
  • Purity/Analytical Methods: >99.0%
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464926-03-2 / N-[2-[[(2S)-2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoyl]amino]ethyl]-3,4-bis[(Z)-octadec-9-enoxy]benzamide;hydrochloride

Standard CAS: 464926-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
464926-03-2
Multi CAS
Yes
Molecular Formula
C59H112CLN7O4
Molecular Weight
1019.000000
Exact Mass
1017.846433
InChI
InChI=1S/C59H111N7O4.5ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51-69-56-41-40-54(53-57(56)70-52-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58(67)64-46-47-65-59(68)55(63-45-36-42-60)39-35-48-66(49-37-43-61)50-38-44-62;;;;;/h17-20,40-41,53,55,63H,3-16,21-39,42-52,60-62H2,1-2H3,(H,64,67)(H,65,68);5*1H/b19-17-,20-18-;;;;;/t55-;;;;;/m0...../s1
InChIKey
XUWJOLKERZXVGQ-XAGHHNLJSA-N

Computed Properties

Structural Parameters

Heavy atom count
71
Aromatic heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
53
H-bond acceptors
9
H-bond donors
6
Molar refractivity
307.41
TPSA
169.99

LogP / Solubility

WLOGP
12.87
MLOGP
11.43
XLogP3
12.87
Consensus LogP
12.39
Log S (ESOL)
-10.83
Class (ESOL)
Insoluble
Log S (Ali)
-17.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.33
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.2

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
4.5

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