CAS RN: 1926989-06-1
GNE-375
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1926989-06-1
- Purity/Analytical Methods: >99.0%
1926989-06-1 / 6-[(E)-but-2-enyl]-4-[2,5-dimethoxy-4-(morpholine-4-carbonyl)phenyl]-2-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
Basic Information
CAS
1926989-06-1
Multi CAS
No
Molecular Formula
C25H29N3O5
Molecular Weight
451.500000
Exact Mass
451.210721
SMILES
C/C=C/CN1C=C(C2=C(C1=O)NC(=C2)C)C3=CC(=C(C=C3OC)C(=O)N4CCOCC4)OC
InChI
InChI=1S/C25H29N3O5/c1-5-6-7-28-15-20(18-12-16(2)26-23(18)25(28)30)17-13-22(32-4)19(14-21(17)31-3)24(29)27-8-10-33-11-9-27/h5-6,12-15,26H,7-11H2,1-4H3/b6-5+
InChIKey
FWTDDBIMDSVPTR-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
127.37
TPSA
85.79
LogP / Solubility
WLOGP
3.37
MLOGP
3
XLogP3
2.1
Consensus LogP
2.82
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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