CAS RN: 1166827-44-6
AZD-7687
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1166827-44-6
- Purity/Analytical Methods: >99.0%
1166827-44-6 / 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
AZD7687 | AZD-7687 | AZD 7687
Basic Information
CAS
1166827-44-6
Multi CAS
Yes
Molecular Formula
C21H25N3O3
Molecular Weight
367.400000
Exact Mass
367.189592
SMILES
CC1=C(N=C(C(=N1)C)C(=O)N)C2=CC=C(C=C2)C3CCC(CC3)CC(=O)O
InChI
InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)
InChIKey
YXFNPRHZMOGREC-UHFFFAOYSA-N
Synonyms
AZD7687
AZD-7687
AZD 7687
6QTJ9P2NYT
UNII-6QTJ9P2NYT
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
102.41
TPSA
106.17
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
3.2
Consensus LogP
3.33
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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