[email protected]
CAS 1820684-31-8 M-443 molecular structure lightbox
CAS RN: 1820684-31-8

M-443

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 5mg / 10mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 1mg Out of stock Inquiry
  • Product code: starshine_CAS1820684-31-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1820684-31-8 / 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]amino]benzamide

Standard CAS: 1820684-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820684-31-8
Multi CAS
No
Molecular Formula
C31H30F3N7O2
Molecular Weight
589.600000
Exact Mass
589.241308
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5CCCN(C5)C(=O)C=C
InChI
InChI=1S/C31H30F3N7O2/c1-4-28(42)40-11-5-6-22(17-40)26-9-10-35-30(38-26)39-27-12-21(8-7-19(27)2)29(43)37-24-13-23(31(32,33)34)14-25(15-24)41-16-20(3)36-18-41/h4,7-10,12-16,18,22H,1,5-6,11,17H2,2-3H3,(H,37,43)(H,35,38,39)
InChIKey
QAQFNUYJUCJMKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
23
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
156.5
TPSA
105.04

LogP / Solubility

WLOGP
6.19
MLOGP
5.49
XLogP3
5
Consensus LogP
5.56
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.47
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us