MWI

Lotrafiban

Created:	2022-03-21
Last modified:	2022-08-17

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	6

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Chemical Component Summary
Name	Lotrafiban
Synonyms	[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-4-methyl-3-oxidanylidene-7-(4-piperidin-4-ylpiperidin-1-yl)carbonyl-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]ethanoic acid
Formula	C₂₃ H₃₂ N₄ O₄
Molecular Weight	428.525
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1
SMILES	CACTVS	3.385	CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	CN1Cc2cc(ccc2NC(C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
Canonical SMILES	CACTVS	3.385	CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
InChI	InChI	1.03	InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKey	InChI	1.03	PYZOVVQJTLOHDG-FQEVSTJZSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB20872
Name	Lotrafiban
Groups	experimental
Description	Lotrafiban is a small molecule drug. The usage of the INN stem '-fiban' in the name indicates that Lotrafiban is a fibrinogen receptor antagonist (glycoprotein IIb/IIIa receptor antagonist). Lotrafiban has a monoisotopic molecular weight of 428.24 Da.
Synonyms	Lotrafiban
Categories	Benzazepines Heterocyclic Compounds, Fused-Ring Platelet Glycoprotein GPIIb-IIIa Complex, antagonists & inhibitors
CAS number	171049-14-2

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Integrin alpha-IIb	MARALCPLQALWLLEWVLLLLGPCAAPPAWALNLDPVQLTFYAGPNGSQF...	unknown	modulator
Integrin beta-3	MRARPRPRPLWATVLALGALAGVGVGGPNICTTRGVSSCQQCLAVSPMCA...	unknown	modulator

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682