N-Lithocholyl-L-Alanine

CAT: 0013-GTR19239540-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19239540-01Size:25 mg

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Description

N-Lithocholyl-L-alanine is a conjugated bile acid that acts as an inhibitor of the EPHA2 receptor, demonstrating an IC50 of 19.95 μM. This small molecule is a useful research tool for studying EPHA2 signaling in oncology and cell migration, applicable in both in vitro biochemical and cellular assays.

CAS Number

1428095-28-6

Field of Research

Pharmacology & Drug Discovery, Signal Transduction

Smiles

C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@H] (O) CC4) [H]) (CC1) [H]) [H]) (CC[C@@]2 ([C@@H] (CCC (N[C@H] (C (O) =O) C) =O) C) [H]) [H]

Molecular Formula

C27H45NO4

Molecular Weight

447.65

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

EphA2 antagonist 1

Alaninolithocholic acid is an organic molecular entity.

CAS Number	1428095-28-6
PubChem CID	71604568
IUPAC Name	(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
Molecular Formula	C27H45NO4
Molecular Weight	447.6
XLogP	6
Topological Polar Surface Area	86.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	724

SMILES

C[C@H](CCC(=O)N[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C27H45NO4/c1-16(5-10-24(30)28-17(2)25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,29H,5-15H2,1-4H3,(H,28,30)(H,31,32)/t16-,17+,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1

InChIKey

QHTTURBEVRCUOI-JFCMIJDJSA-N

Chemical Structure

2D Structure

CAS: 1428095-28-6

CID: 71604568

Formula: C27H45NO4

MW: 447.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	447.6
XLogP3	6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	447.33485892
Monoisotopic Mass	447.33485892
Topological Polar Surface Area	86.6 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	724
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T201351-01	N-Lithocholyl-L-Alanine
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T32798-01	Lithocholyl-N-hydroxysuccinimide
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TN8449-01	N-Cholyl-L-alanine
459438-01	N-Methyl-L-alanine
TRC-T550525-2G	N-Tosyl-L-alanine
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N-Lithocholyl-L-Alanine

Chemical Information

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