![CAS 1704741-11-6 (2S)-N-[4-[[3-Cyano-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1704741-11-6.gif)
CAS RN: 1704741-11-6
(2S)-N-[4-[[3-Cyano-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1704741-11-6
- Purity/Analytical Methods: >99.0%
1704741-11-6 / (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
Basic Information
CAS
1704741-11-6
Multi CAS
No
Molecular Formula
C26H25N5O3
Molecular Weight
455.500000
Exact Mass
455.195740
SMILES
CC1=C(C(=NO1)C)CN2C=C(C3=C2C=CC(=C3)OC4=CC=C(C=C4)NC(=O)[C@@H]5CCCN5)C#N
InChI
InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1
InChIKey
NDIKFKQBWGMLCA-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
127.9
TPSA
105.11
LogP / Solubility
WLOGP
4.65
MLOGP
4.12
XLogP3
3.4
Consensus LogP
4.06
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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