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CAS 1681056-61-0 OSMI-1 molecular structure lightbox
CAS RN: 1681056-61-0

OSMI-1

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12 package records8 with current stock4 grade groups
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Batchno.20250210 1mg / 5mg / 25mg / 50mg / 250mg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
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  • Product code: starshine_CAS1681056-61-0
  • Purity/Analytical Methods: >99.0%
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1681056-61-0 / (2R)-N-(furan-2-ylmethyl)-2-(2-methoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

Standard CAS: 1681056-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1681056-61-0
Multi CAS
No
Molecular Formula
C28H25N3O6S2
Molecular Weight
563.600000
Exact Mass
563.118478
SMILES
COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CO2)CC3=CC=CS3)NS(=O)(=O)C4=CC5=C(C=C4)NC(=O)C=C5
InChI
InChI=1S/C28H25N3O6S2/c1-36-25-9-3-2-8-23(25)27(28(33)31(17-20-6-4-14-37-20)18-21-7-5-15-38-21)30-39(34,35)22-11-12-24-19(16-22)10-13-26(32)29-24/h2-16,27,30H,17-18H2,1H3,(H,29,32)/t27-/m1/s1
InChIKey
IYIGLWQQAMROOF-HHHXNRCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
26
Fraction Csp3
0.14
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
147.91
TPSA
121.71

LogP / Solubility

WLOGP
4.44
MLOGP
3.95
XLogP3
3.3
Consensus LogP
3.9
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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