879010-12-5

Basic information

• Product Name: L-Alanine, 3-[[3-fluoro-4-[(3S)-3-(2-pyrimidinylamino)-1-piperidinyl]benzoyl]amino]- N-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester
• CAS NO: 879010-12-5
• Molecular Formula: C31H37FN6O5
• Molecular Weight: 592.67
• Mol File: 879010-12-5.mol

Chemical Properties

• CAS DataBase Reference: L-Alanine, 3-[[3-fluoro-4-[(3S)-3-(2-pyrimidinylamino)-1-piperidinyl]benzoyl]amino]- N-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: L-Alanine, 3-[[3-fluoro-4-[(3S)-3-(2-pyrimidinylamino)-1-piperidinyl]benzoyl]amino]- N-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester(879010-12-5)
• EPA Substance Registry System: L-Alanine, 3-[[3-fluoro-4-[(3S)-3-(2-pyrimidinylamino)-1-piperidinyl]benzoyl]amino]- N-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester(879010-12-5)

Safety Data

• Hazardous Substances Data: 879010-12-5(Hazardous Substances Data)

Upstream product

• 54012-73-6 (S)-piperidin-3-amine 
• 34294-79-6 (S)-(-)-3-aminopiperidin-2-one 
• 3184-13-2 L-ornithine hydrochloride 
• 369-25-5 methyl 3,4-difluorobenzoate 
• 334618-12-1 3-Fluoro-4-[(S)-3-(pyrimidin-2-ylamino)-piperidin-1-yl]-benzoic acid methyl ester 
• 334618-09-6 methyl 4-{(3S)-aminopiperidin-1-yl}-3-fluorobenzoate 
• 334618-14-3 3-fluoro-4-{(3S)-(pyrimidin-2-ylamino)piperidin-1-yl}benzoic acid 
• 174796-88-4 (S)-tert-butyl-3-amino-2-(((benzyloxy)carbonyl)amino)propanoate hydrochloride 

Downstream Products

• 334618-41-6 tert-butyl 3-[3-fluoro-4-{(3S)-(pyrimidin-2-ylamino)piperidin-1-yl}benzoylamino]-(2S)-{(4-methoxybenzenesulfonyl)amino}propionate 
• 334618-39-2 tert-butyl (2S)-amino-3-[3-fluoro-4-{(3S)-(pyrimidin-2-ylamino)piperidin-1-yl}benzoylamino]propionate 

Relevant articles and documents

Tricyclic pharmacophore-based molecules as novel integrin αvβ3 antagonists. Part III: Synthesis of potent antagonists with αvβ3/α IIbβ3 dual activity and improved water solubility

In order to optimize our novel integrin αvβ 3/αIIbβ3 dual antagonists, spatial screening at the N-terminus was performed. The αvβ 3 antagonistic activity varied depending on the space that was occupied by the N-terminus, but high potency against αIIbβ 3 was well maintained. The (3S)-aminopiperidine analogue had the strongest activity against αvβ3, and the S isomer at piperidine was more potent than the R isomer. Compounds selected on the basis of SAR analysis of a novel lead compound showed acceptable early absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles and sufficient water solubility for use as infusion drugs. Docking studies with the αvβ3 receptor were performed to confirm the SAR findings.