Details of the Drug

General Information of Drug (ID: DMGVIZY)

Drug Name

NPC-17731

Synonyms

Bradykinin antagonists, Scios; NPC-16731; NPC-17761; NPC-18521; NPC-18688; NPC-18884

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1294.5

Logarithm of the Partition Coefficient (xlogp)

-7.4

Rotatable Bond Count (rotbonds)

35

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

21

Chemical Identifiers

Formula: C59H95N19O14
IUPAC Name: (2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(2R,4S)-4-propoxypyrrolidine-2-carbonyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-5-hydroxy-4-[[(2S)-2-[[2-[[(2S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-oxopentanoic acid
Canonical SMILES: CCCO[C@H]1C[C@@H](NC1)C(=O)N(C(=O)C2C[C@@H]3CCCC[C@@H]3N2)[C@@](C(CCN=C(N)N)C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)(C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@@H]6CC(CN6)O)C(=O)O
InChI: InChI=1S/C59H95N19O14/c1-2-23-92-35-27-42(71-29-35)53(88)78(54(89)43-25-33-13-6-7-15-38(33)73-43)59(55(90)91,48(83)44(31-79)76-51(86)41(24-32-11-4-3-5-12-32)74-46(81)30-72-50(85)40-26-34(80)28-70-40)36(18-21-69-58(65)66)47(82)45-17-10-22-77(45)52(87)39(16-9-20-68-57(63)64)75-49(84)37(60)14-8-19-67-56(61)62/h3-5,11-12,33-45,70-71,73,79-80H,2,6-10,13-31,60H2,1H3,(H,72,85)(H,74,81)(H,75,84)(H,76,86)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34?,35-,36?,37+,38-,39-,40-,41-,42+,43?,44-,45-,59-/m0/s1
InChIKey: WYWZCALINPVKJW-KOCZGPIPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
B2 bradykinin receptor (BDKRB2)	DTT	BDKRB2	6.64E-04	-0.24	-0.54

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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: 657).
2	Antinociceptive profile of the pseudopeptide B2 bradykinin receptor antagonist NPC 18688 in mice. Br J Pharmacol. 1996 Feb;117(3):552-558.