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CAS 1356331-63-9 7,8-Dihydro-2,3-bis(4-methylphenyl)pyrido[2,3-b]pyrazine-5(6H)-heptanoic acid molecular structure lightbox
CAS RN: 1356331-63-9

7,8-Dihydro-2,3-bis(4-methylphenyl)pyrido[2,3-b]pyrazine-5(6H)-heptanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1356331-63-9
  • Purity/Analytical Methods: >99.0%
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1356331-63-9 / 7-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]heptanoic acid

Standard CAS: 1356331-63-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356331-63-9
Multi CAS
No
Molecular Formula
C28H33N3O2
Molecular Weight
443.600000
Exact Mass
443.257277
SMILES
CC1=CC=C(C=C1)C2=NC3=C(N=C2C4=CC=C(C=C4)C)N(CCC3)CCCCCCC(=O)O
InChI
InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33)
InChIKey
AYBWWXMNUCPFMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
133.63
TPSA
66.32

LogP / Solubility

WLOGP
6.22
MLOGP
5.5
XLogP3
5.8
Consensus LogP
5.84
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.78
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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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