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CAS 1024033-43-9 AZD 4017 molecular structure lightbox
CAS RN: 1024033-43-9

AZD 4017

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  • Product code: starshine_CAS1024033-43-9
  • Purity/Analytical Methods: >99.0%
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1024033-43-9 / 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

SCHEMBL2006589 | 3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-;3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-

Standard CAS: 1024033-43-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1024033-43-9
Multi CAS
Yes
Molecular Formula
C22H33N3O3S
Molecular Weight
419.600000
Exact Mass
419.224263
SMILES
CCCSC1=C(C=CC(=N1)N2CCC[C@H](C2)CC(=O)O)C(=O)NC3CCCCC3
InChI
InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKey
NCDZABJPWMBMIQ-INIZCTEOSA-N
Synonyms
SCHEMBL2006589 3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-;3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.78
TPSA
82.53

LogP / Solubility

WLOGP
4.34
MLOGP
3.84
XLogP3
4.4
Consensus LogP
4.19
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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