CAS RN: 1365888-06-7

GDC-0810(ARN-810)

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  • Product code: starshine_CAS1365888-06-7
  • Purity/Analytical Methods: >99.0%
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1365888-06-7 / (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

Standard CAS: 1365888-06-7 Multi CAS: No

Basic Information

CAS
1365888-06-7
Multi CAS
No
Molecular Formula
C26H20ClFN2O2
Molecular Weight
446.900000
Exact Mass
446.119734
SMILES
CC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
InChIKey
BURHGPHDEVGCEZ-KJGLQBJMSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
126.82
TPSA
65.98

LogP / Solubility

WLOGP
6.82
MLOGP
6.03
XLogP3
7.4
Consensus LogP
6.75
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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