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CAS 530084-35-6 TD-5471 (hydrochloride) molecular structure lightbox
CAS RN: 530084-35-6

TD-5471 (hydrochloride)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS530084-35-6
  • Purity/Analytical Methods: >99.0%
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530084-35-6 / 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride

Standard CAS: 530084-35-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
530084-35-6
Multi CAS
Yes
Molecular Formula
C32H32CLN3O4
Molecular Weight
558.100000
Exact Mass
557.208134
InChI
InChI=1S/C32H31N3O4.ClH/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32;/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38);1H/t29-;/m0./s1
InChIKey
RNKVXNOAIUAJNK-JMAPEOGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
28
Fraction Csp3
0.16
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
5
Molar refractivity
163.17
TPSA
106.61

LogP / Solubility

WLOGP
5.94
MLOGP
5.27
XLogP3
5.94
Consensus LogP
5.72
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

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

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