![CAS 1338259-05-4 4′-[[2,3-Dimethyl-5-[[[(1S)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1H-indol-1-yl]methyl]- [1,1′-Biphenyl]-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1338259-05-4.gif)
CAS RN: 1338259-05-4
4′-[[2,3-Dimethyl-5-[[[(1S)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1H-indol-1-yl]methyl]- [1,1′-Biphenyl]-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260329 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1338259-05-4
- Purity/Analytical Methods: >99.0%
1338259-05-4 / 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
Basic Information
CAS
1338259-05-4
Multi CAS
No
Molecular Formula
C33H29N3O5
Molecular Weight
547.600000
Exact Mass
547.210721
SMILES
CC1=C(N(C2=C1C=C(C=C2)C(=O)N[C@@H](C)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C
InChI
InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
InChIKey
IIJDFXNUWZTHIM-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
27
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
158.33
TPSA
114.47
LogP / Solubility
WLOGP
7.07
MLOGP
6.26
XLogP3
6.5
Consensus LogP
6.61
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.05
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)
-1.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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