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CAS 157263-00-8 MK 996 molecular structure lightbox
CAS RN: 157263-00-8

MK 996

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250521 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS157263-00-8
  • Purity/Analytical Methods: >99.0%
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157263-00-8 / N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide

Standard CAS: 157263-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157263-00-8
Multi CAS
No
Molecular Formula
C30H28N4O3S
Molecular Weight
524.600000
Exact Mass
524.188212
SMILES
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)C5=CC=CC=C5)N=C(C=C2C)C
InChI
InChI=1S/C30H28N4O3S/c1-4-27-32-28-20(2)18-21(3)31-29(28)34(27)19-22-14-16-23(17-15-22)25-12-8-9-13-26(25)38(36,37)33-30(35)24-10-6-5-7-11-24/h5-18H,4,19H2,1-3H3,(H,33,35)
InChIKey
LIUNMFCWFYFUGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
27
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
148.45
TPSA
93.95

LogP / Solubility

WLOGP
5.44
MLOGP
4.83
XLogP3
5.9
Consensus LogP
5.39
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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