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CAS 2378114-72-6 Lanreotide acetate molecular structure lightbox
CAS RN: 2378114-72-6

Lanreotide acetate

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  • Product code: starshine_CAS2378114-72-6
  • Purity/Analytical Methods: >99.0%
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2378114-72-6 / acetic acid;10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Standard CAS: 2378114-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2378114-72-6
Multi CAS
No
Molecular Formula
C56H73N11O12S2
Molecular Weight
1156.400000
Exact Mass
1155.488159
SMILES
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(=O)O
InChI
InChI=1S/C54H69N11O10S2.C2H4O2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55;1-2(3)4/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74);1H3,(H,3,4)
InChIKey
DEXPIBGCLCPUHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
81
Aromatic heavy atom count
25
Fraction Csp3
0.41
Rotatable bonds
17
H-bond acceptors
15
H-bond donors
14
Molar refractivity
309.8
TPSA
392.38

LogP / Solubility

WLOGP
0.91
MLOGP
0.92
XLogP3
0.91
Consensus LogP
0.91
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-9.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.97
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)
-9.13

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

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