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CAS 1049741-03-8 TNF-α inhibitor molecular structure lightbox
CAS RN: 1049741-03-8

TNF-α inhibitor

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Batchno.20250704 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1049741-03-8
  • Purity/Analytical Methods: >99.0%
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1049741-03-8 / 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one;dihydrochloride

TNF-alpha Inhibitor | SPD304Hydrochloride | SPD304 dihydrochloride

Standard CAS: 1049741-03-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1049741-03-8
Multi CAS
Yes
Molecular Formula
C32H34Cl2F3N3O2
Molecular Weight
620.500000
Exact Mass
619.198017
SMILES
CC1=CC2=C(C=C1C)OC=C(C2=O)CN(C)CCN(C)CC3=CN(C4=CC=CC=C43)C5=CC=CC(=C5)C(F)(F)F.Cl.Cl
InChI
InChI=1S/C32H32F3N3O2.2ClH/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35;;/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3;2*1H
InChIKey
GOZMBJCYMQQACI-UHFFFAOYSA-N
Synonyms
TNF-alpha Inhibitor SPD304Hydrochloride SPD304 dihydrochloride SPD304 (dihydrochloride) 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one;dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
25
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
167.4
TPSA
41.62

LogP / Solubility

WLOGP
7.78
MLOGP
6.9
XLogP3
7.78
Consensus LogP
7.49
Log S (ESOL)
-8.5
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.11
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)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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