![CAS 1143579-78-5 3-(1-(3-([1,1′-biphenyl]-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1143579-78-5.gif)
CAS RN: 1143579-78-5
3-(1-(3-([1,1′-biphenyl]-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250404 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1143579-78-5
- Purity/Analytical Methods: >99.0%
1143579-78-5 / 6-hydroxy-1-methyl-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid
3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid | 3-(1-(3-(Biphenyl-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic Acid | RefChem:910862
Basic Information
CAS
1143579-78-5
Multi CAS
No
Molecular Formula
C33H27N5O4
Molecular Weight
557.600000
Exact Mass
557.206304
SMILES
CN1C2=CC(=C(C=C2C(=C1C3=CC=CC=C3)C4=CN(N=N4)CCC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6)C(=O)O)O
InChI
InChI=1S/C33H27N5O4/c1-37-28-19-29(39)26(33(41)42)18-25(28)31(32(37)23-10-6-3-7-11-23)27-20-38(36-35-27)17-16-30(40)34-24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,18-20,39H,16-17H2,1H3,(H,34,40)(H,41,42)
InChIKey
RATFAFAWIWHLMR-UHFFFAOYSA-N
Synonyms
3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
3-(1-(3-(Biphenyl-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic Acid
RefChem:910862
II-B08
3-(1-(3-([1,1'-Biphenyl]-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1h-indole-5-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
32
Fraction Csp3
0.09
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
161.12
TPSA
122.27
LogP / Solubility
WLOGP
6.2
MLOGP
5.5
XLogP3
5.2
Consensus LogP
5.63
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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