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CAS 1796565-52-0 Orexin 2 Receptor Agonist molecular structure lightbox
CAS RN: 1796565-52-0

Orexin 2 Receptor Agonist

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1796565-52-0
  • Purity/Analytical Methods: >99.0%
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1796565-52-0 / N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

Standard CAS: 1796565-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1796565-52-0
Multi CAS
No
Molecular Formula
C32H34N4O5S
Molecular Weight
586.700000
Exact Mass
586.224991
SMILES
CC1=CC(=CC=C1)C(=O)NCCNC2=CC(=CC=C2)NS(=O)(=O)C3=C(C=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)OC
InChI
InChI=1S/C32H34N4O5S/c1-22-8-5-10-25(18-22)31(37)34-17-16-33-27-12-7-13-28(21-27)35-42(39,40)30-20-24(14-15-29(30)41-4)23-9-6-11-26(19-23)32(38)36(2)3/h5-15,18-21,33,35H,16-17H2,1-4H3,(H,34,37)
InChIKey
RHLMXWCISNJNDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
165.7
TPSA
116.84

LogP / Solubility

WLOGP
5.02
MLOGP
4.46
XLogP3
4.8
Consensus LogP
4.76
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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