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CAS 1448584-12-0 S55746 molecular structure lightbox
CAS RN: 1448584-12-0

S55746

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Batchno.20250624 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1448584-12-0
  • Purity/Analytical Methods: >99.0%
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1448584-12-0 / N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

Standard CAS: 1448584-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448584-12-0
Multi CAS
No
Molecular Formula
C43H42N4O6
Molecular Weight
710.800000
Exact Mass
710.310435
SMILES
C1CCN2C(=C(C=C2C3=CC4=C(C=C3C(=O)N5CC6=CC=CC=C6C[C@H]5CN7CCOCC7)OCO4)C(=O)N(C8=CC=CC=C8)C9=CC=C(C=C9)O)C1
InChI
InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
InChIKey
VYXJULKGMXJVGI-XIFFEERXSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
29
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
201.01
TPSA
96.71

LogP / Solubility

WLOGP
6.8
MLOGP
6.05
XLogP3
5.8
Consensus LogP
6.22
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-10.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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