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CAS 110570-93-9 MYOMODULIN molecular structure lightbox
CAS RN: 110570-93-9

MYOMODULIN

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Batchno.20260323 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS110570-93-9
  • Purity/Analytical Methods: >99.0%
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110570-93-9 / (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

myomodulin | RefChem:160353 | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 110570-93-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110570-93-9
Multi CAS
Yes
Molecular Formula
C36H67N11O8S2
Molecular Weight
846.100000
Exact Mass
845.461550
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1
InChI
InChI=1S/C36H67N11O8S2/c1-20(2)17-26(29(37)49)45-31(51)23(10-8-14-41-36(38)39)42-34(54)27(18-21(3)4)46-32(52)24(11-15-56-5)44-35(55)28(19-48)47-33(53)25(12-16-57-6)43-30(50)22-9-7-13-40-22/h20-28,40,48H,7-19H2,1-6H3,(H2,37,49)(H,42,54)(H,43,50)(H,44,55)(H,45,51)(H,46,52)(H,47,53)(H4,38,39,41)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
XJKLGCYMUGPWSS-RMIXPHLWSA-N
Synonyms
myomodulin RefChem:160353 (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide Myomodulin A trifluoroacetate salt orb1679485

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.78
Rotatable bonds
28
H-bond acceptors
12
H-bond donors
11
Molar refractivity
223.71
TPSA
314.35

LogP / Solubility

WLOGP
-2.22
MLOGP
-1.88
XLogP3
-0.6
Consensus LogP
-1.57
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.67
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)
-9.46

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
7.5

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