CAS RN: 169545-27-1
IRL-2500
Product Availability
Choose a grade to view its available package options.
9 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS169545-27-1
- Purity/Analytical Methods: >99.0%
169545-27-1 / (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Basic Information
CAS
169545-27-1
Multi CAS
No
Molecular Formula
C36H35N3O4
Molecular Weight
573.700000
Exact Mass
573.262757
SMILES
CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C
InChI
InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
InChIKey
UZDORQWMYRRLQV-JHOUSYSJSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
27
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
3
Molar refractivity
168.95
TPSA
102.5
LogP / Solubility
WLOGP
5.95
MLOGP
5.28
XLogP3
5.9
Consensus LogP
5.71
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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