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CAS 324759-76-4 CCT020312 molecular structure lightbox
CAS RN: 324759-76-4

CCT020312

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Batchno.20260207 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS324759-76-4
  • Purity/Analytical Methods: >99.0%
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324759-76-4 / 6-bromo-3-[3-(4-bromophenyl)-2-[3-(diethylamino)propanoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

Standard CAS: 324759-76-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
324759-76-4
Multi CAS
Yes
Molecular Formula
C31H30BR2N4O2
Molecular Weight
650.400000
Exact Mass
650.071500
InChI
InChI=1S/C31H30Br2N4O2/c1-3-36(4-2)17-16-28(38)37-27(20-10-12-22(32)13-11-20)19-26(35-37)30-29(21-8-6-5-7-9-21)24-18-23(33)14-15-25(24)34-31(30)39/h5-15,18,27H,3-4,16-17,19H2,1-2H3,(H,34,39)
InChIKey
OAXDKXMGESZLKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
164.99
TPSA
68.77

LogP / Solubility

WLOGP
7.13
MLOGP
6.33
XLogP3
5.6
Consensus LogP
6.35
Log S (ESOL)
-8.25
Class (ESOL)
Insoluble
Log S (Ali)
-10.04
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
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

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

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