CAS RN: 1093130-72-3
Veledimex
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1093130-72-3
- Purity/Analytical Methods: >99.0%
1093130-72-3 / N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
Veledimex | INXN-1001 | RG-115932
Basic Information
CAS
1093130-72-3
Multi CAS
Yes
Molecular Formula
C27H38N2O3
Molecular Weight
438.600000
Exact Mass
438.288243
SMILES
CCC[C@H](C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC
InChI
InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1
InChIKey
LZWZPGLVHLSWQX-XMMPIXPASA-N
Synonyms
Veledimex
INXN-1001
RG-115932
ASU841TV0X
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
130.07
TPSA
58.64
LogP / Solubility
WLOGP
5.88
MLOGP
5.2
XLogP3
7.1
Consensus LogP
6.06
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1093185-35-3 3-quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-[3-[[1-(6-amino-3,5-difluoro-2-pyridinyl)-3-carboxy-8-chloro-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl]amino]-2-hydroxypropoxy]-1-azetidinyl]-8- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1093185-35-3.gif)
