CAS RN: 1092369-24-8
SLF-amido-C2-COOH
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1092369-24-8
- Purity/Analytical Methods: >99.0%
1092369-24-8 / 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoic acid
SLF-amido-C2-COOH | 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoic acid | orb2279275
Basic Information
CAS
1092369-24-8
Multi CAS
Yes
Molecular Formula
C34H44N2O9
Molecular Weight
624.700000
Exact Mass
624.304681
SMILES
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)NC(=O)CCC(=O)O
InChI
InChI=1S/C34H44N2O9/c1-6-34(2,3)31(40)32(41)36-19-8-7-12-25(36)33(42)45-26(15-13-22-14-16-27(43-4)28(20-22)44-5)23-10-9-11-24(21-23)35-29(37)17-18-30(38)39/h9-11,14,16,20-21,25-26H,6-8,12-13,15,17-19H2,1-5H3,(H,35,37)(H,38,39)/t25-,26+/m0/s1
InChIKey
FTAKPNRZIJEFIG-IZZNHLLZSA-N
Synonyms
SLF-amido-C2-COOH
4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoic acid
orb2279275
SCHEMBL17859036
EX-A12325
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
2
Molar refractivity
167.07
TPSA
148.54
LogP / Solubility
WLOGP
5.11
MLOGP
4.55
XLogP3
4.6
Consensus LogP
4.75
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.76
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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