CAS RN: 1206524-85-7
MK-5172
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1206524-85-7
- Purity/Analytical Methods: >99.0%
1206524-85-7 / (1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
DTXSID20152954 | RefChem:819023 | DTXCID0075445
Basic Information
CAS
1206524-85-7
Multi CAS
Yes
Molecular Formula
C29H38N4O7
Molecular Weight
554.600000
Exact Mass
554.274050
SMILES
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)O)OC3=NC4=C(C=CC(=C4)OC)N=C3CCCCC[C@@H]5C[C@H]5OC(=O)N1
InChI
InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
InChIKey
IVROMYPOGKZNLP-FDOFPDFBSA-N
Synonyms
DTXSID20152954
RefChem:819023
DTXCID0075445
MK 5172
MK-5172
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
145.19
TPSA
140.18
LogP / Solubility
WLOGP
3.72
MLOGP
3.31
XLogP3
4.6
Consensus LogP
3.88
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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