[email protected]
CAS 200050-59-5 L-771688 molecular structure lightbox
CAS RN: 200050-59-5

L-771688

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS200050-59-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

200050-59-5 / methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

Standard CAS: 200050-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200050-59-5
Multi CAS
No
Molecular Formula
C28H33F2N5O5
Molecular Weight
557.600000
Exact Mass
557.244975
SMILES
COCC1=C([C@@H](N(C(=O)N1)C(=O)NCCCN2CCC(CC2)C3=CC=CC=N3)C4=CC(=C(C=C4)F)F)C(=O)OC
InChI
InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
InChIKey
FFXFCSQUTLDLAR-VWLOTQADSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
141.06
TPSA
113.1

LogP / Solubility

WLOGP
3.48
MLOGP
3.1
XLogP3
2.4
Consensus LogP
2.99
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us