AG-17724

HCID 11675244

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Basic information

CAS: 884033-66-3
Standard SMILES: O=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: NKMPZFCFXCJBEY-ZAWDOUAYNA-N
Molecular formula: C21H16FN3O3
Average molar mass: 377.4 g/mol
Monoisotopic mass: 377.11756954

Names & identifiers

Preferred name: AG-17724
IUPAC: (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
English name: 1H-Benzimidazole-2-propanoic acid, 6-fluoro-α-[(2-naphthalenylcarbonyl)amino]-, (αR)-
Molecular formula: C21H16FN3O3
Molecular weight: 377.38

Names & synonyms

884033-66-3AG-17724AG17724(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acidcompound 7 [PMID: 25091930]compound 7 (PMID: 25091930)RefChem:553154109-930-23-(6-Fluoro-1h-Benzimidazol-2-Yl)-N-(Naphthalen-2-Ylcarbonyl)-D-Alanine(R)-2-(2-Naphthamido)-3-(6-fluoro-1H-benzo[d]imidazol-2-yl)propanoic acidCHEMBL33222194tyo

Show more names

AG-17724 >=98% (HPLC)(R)-2-(2-naphthamido)-3-(5-fluoro-1H-benzo[d]imidazol-2-yl)propanoic acid1H-Benzimidazole-2-propanoic acid, 6-fluoro-α-[(2-naphthalenylcarbonyl)amino]-, (αR)-

PIN1 inhibitor 5orb1741034GTPL11400BDBM50056214EX-A13094EBC-500084HY-129310AG-17724, >=98% (HPLC)

Database identifiers

CAS: 884033-66-3
PubChem CID: 11675244
ChEMBL: CHEMBL3322219

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 95.1 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 589

Physicochemical properties

Boiling point: 772.5 · 772.5±60.0 °C(Predicted)
Density: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: room temp
solubility: 20 mg/mL, · DMSO: 20mg/mL, clear (warmed)
form: powder
pka: 3.12 · 3.12±0.30(Predicted)
color: white to light brown
InChI: InChI=1/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/s3
InChIKey: NKMPZFCFXCJBEY-ZAWDOUAYNA-N
SMILES: C(C1=NC2=CC(F)=CC=C2N1)[C@H](C(=O)O)NC(C1C=CC2C=CC=CC=2C=1)=O |&1:11,r|
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesPIN1 inhibitor 5 (compound 7) is a PIN1 inhibitor (Ki=0.08 μM) ,which can be used in cancer research[1].

Suppliers12 total

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]

学研惠（武汉）科技有限公司15727060112 · [email protected]

北京百奥创新科技有限公司15522676233 · [email protected]

Related reactions

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Compound notes

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