AP-22161

CAT: 0931-T30089-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T30089-01Size:100 mg

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

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CAS Number

268741-42-0

Target

Others

Related Pathways

Others

Bioactivity

AP-22161 selectively binds the Src SH2 domain by targeting highly conserved phosphotyrosine binding to cysteine residues in the pocket. AP-22161 selectively inhibits Src SH2 binding and can be used to inhibit osteoclast absorption.

Smiles

N(C([C@H](CC1=CC(C=O)=C(C(O)=O)C=C1)NC(C)=O)=O)[C@@H]2C=3C(=CC(OCC4CCCCC4)=C(C(N)=O)C3)CCCC2

Molecular Formula

C32H39N3O7

Molecular Weight

577.67

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

AP-22161

structure in first source

CAS Number	268741-42-0
PubChem CID	9959891
IUPAC Name	4-[(2S)-2-acetamido-3-[[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxopropyl]-2-formylbenzoic acid
Molecular Formula	C32H39N3O7
Molecular Weight	577.7
XLogP	3.9
Topological Polar Surface Area	165
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Heavy Atom Count	42
Formal Charge	0
Complexity	968

SMILES

CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(=O)O)C=O)C(=O)N[C@H]2CCCCC3=CC(=C(C=C23)C(=O)N)OCC4CCCCC4

InChI

InChI=1S/C32H39N3O7/c1-19(37)34-28(14-21-11-12-24(32(40)41)23(13-21)17-36)31(39)35-27-10-6-5-9-22-15-29(26(30(33)38)16-25(22)27)42-18-20-7-3-2-4-8-20/h11-13,15-17,20,27-28H,2-10,14,18H2,1H3,(H2,33,38)(H,34,37)(H,35,39)(H,40,41)/t27-,28-/m0/s1

InChIKey

MXUORUPLQRGMFJ-NSOVKSMOSA-N

Chemical Structure

2D Structure

CAS: 268741-42-0

CID: 9959891

Formula: C32H39N3O7

MW: 577.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	577.7
XLogP3	3.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	577.27880059
Monoisotopic Mass	577.27880059
Topological Polar Surface Area	165 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	968
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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AP-22161

Chemical Information

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