ML 3403

CAT: 0931-T37590-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T37590-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

549505-65-9

Target

Others, p38 MAPK

Related Pathways

MAPK, Others

Bioactivity

P38 MAPK inhibitor (IC50 = 0.38 μM) . Inhibits the release of IL-1β and TNF-α in a peripheral blood mononuclear cell (PBMC) assay (IC50 values are 0.039 and 0.16 μM respectively) .

Smiles

S(C)C=1NC(=C(N1)C=2C=C(NC(C)C3=CC=CC=C3)N=CC2)C4=CC=C(F)C=C4

Molecular Formula

C23H21FN4S

Molecular Weight

404.5

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

ML-3403

CAS Number	549505-65-9
PubChem CID	6419739
IUPAC Name	4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
Molecular Formula	C23H21FN4S
Molecular Weight	404.5
XLogP	5.5
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	495

SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(NC(=N3)SC)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)

InChIKey

VXPWQNBKEIVYIS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 549505-65-9

CID: 6419739

Formula: C23H21FN4S

MW: 404.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	404.5
XLogP3	5.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	404.14709602
Monoisotopic Mass	404.14709602
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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