Details of the Drug

General Information of Drug (ID: DMKICA3)

Drug Name

BIO-1211

Synonyms

BIO-1211; BIO 1211; 187735-94-0; UNII-61G4E2353I; CHEMBL88478; 61G4E2353I; BIO1211; GTPL6589; SCHEMBL1223367; MolPort-023-276-985; ZINC3930111; BDBM50074661; AKOS024457866; L-Proline, N-(2-(4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)acetyl)-L-leucyl-L-alpha-aspartyl-L-valyl-; L-Proline, N-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)acetyl)-L-leucyl-L-alpha-aspartyl-L-valyl-

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

708.8

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C36H48N6O9
IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Canonical SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)O
InChI: InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N

Cross-matching ID

PubChem CID: 9961766
CAS Number: 187735-94-0
TTD ID: D0Q5LF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-4 (ITGA4)	TT4BT06	ITA4_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6589).
2	A small-molecule, tight-binding inhibitor of the integrin alpha(4)beta(1) blocks antigen-induced airway responses and inflammation in experimental asthma in sheep. Am J Respir Crit Care Med. 2000 Aug;162(2 Pt 1):603-11.