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CAS 1267603-73-5 NEO-823 molecular structure lightbox
CAS RN: 1267603-73-5

NEO-823

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 10mg Out of stock 5-7 business days Inquiry
  • Product code: ICTN1056
  • Purity/Analytical Methods: >98.0%(HPLC)
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1267603-73-5 / 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

Standard CAS: 1267603-73-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1267603-73-5
Multi CAS
No
Molecular Formula
C44H39F3N4O2S
Molecular Weight
744.900000
Exact Mass
744.274582
SMILES
CCCCN(CCCC)C1=CC(=C(C=C1)/C=C/C2=CC=C(S2)/C=C/C3=C(C(=C(C#N)C#N)OC3(C4=CC=CC=C4)C(F)(F)F)C#N)OCC5=CC=CC=C5
InChI
InChI=1S/C44H39F3N4O2S/c1-3-5-25-51(26-6-4-2)36-19-17-33(41(27-36)52-31-32-13-9-7-10-14-32)18-20-37-21-22-38(54-37)23-24-40-39(30-50)42(34(28-48)29-49)53-43(40,44(45,46)47)35-15-11-8-12-16-35/h7-24,27H,3-6,25-26,31H2,1-2H3/b20-18+,24-23+
InChIKey
SXFGKYGUYHUANQ-NRJODPMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
23
Fraction Csp3
0.25
Rotatable bonds
15
H-bond acceptors
7
Molar refractivity
207.68
TPSA
93.07

LogP / Solubility

WLOGP
11.53
MLOGP
10.21
XLogP3
10.5
Consensus LogP
10.75
Log S (ESOL)
-11.05
Class (ESOL)
Insoluble
Log S (Ali)
-13.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.87
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)
0.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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