ML-18

CAT: 0931-T4540-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T4540-03Size:1 mL - 10 mM (in DMSO)

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

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CAS Number

1422269-30-4

Target

Bombesin Receptor

Related Pathways

GPCR/G Protein

Purity

>99.99%

Bioactivity

ML-18 is a non-peptide bombesin receptor subtype-3 (BRS-3) antagonist with an IC50 of 4.8 [mu]M.

Smiles

COc1ccc(cc1)C1(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1

Molecular Formula

C32H35N5O5

Molecular Weight

569.65

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

ML-18

CAS Number	1422269-30-4
PubChem CID	91827363
IUPAC Name	(2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide
Molecular Formula	C32H35N5O5
Molecular Weight	569.6
XLogP	6.1
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	42
Formal Charge	0
Complexity	905

SMILES

COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1

InChIKey

JOKVJNCYOSFDGC-LJAQVGFWSA-N

Chemical Structure

2D Structure

CAS: 1422269-30-4

CID: 91827363

Formula: C32H35N5O5

MW: 569.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	569.6
XLogP3	6.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	569.26381923
Monoisotopic Mass	569.26381923
Topological Polar Surface Area	141 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	905
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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BA5199-5	ML-18
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A20057-1	ML-18 1mg
A20057-200	ML-18 200mg
A20057-100	ML-18 100mg
A20057-50	ML-18 50mg
A20057-25	ML-18 25mg
A20057-10	ML-18 10mg
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ML-18

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