Details of the Drug

General Information of Drug (ID: DMS23JX)

Drug Name
CP-0597
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1292.5
Logarithm of the Partition Coefficient (xlogp) -6.5
Rotatable Bond Count (rotbonds) 32
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C58H89N19O13S
IUPAC Name
(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Canonical SMILES
C1CCC(CC1)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CS4)NC(=O)CNC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C58H89N19O13S/c59-38(16-6-20-66-56(60)61)48(82)72-39(17-7-21-67-57(62)63)51(85)74-23-9-19-43(74)53(87)77-30-36(79)26-44(77)50(84)69-28-46(80)71-41(27-37-15-10-24-91-37)49(83)73-42(32-78)52(86)76-29-34-12-5-4-11-33(34)25-45(76)54(88)75(35-13-2-1-3-14-35)31-47(81)70-40(55(89)90)18-8-22-68-58(64)65/h4-5,10-12,15,24,35-36,38-45,78-79H,1-3,6-9,13-14,16-23,25-32,59H2,(H,69,84)(H,70,81)(H,71,80)(H,72,82)(H,73,83)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t36-,38-,39+,40+,41+,42+,43+,44+,45-/m1/s1
InChIKey
UZTHIUKOCVEJNZ-GWJNKJQQSA-N
Cross-matching ID
PubChem CID
9833644
TTD ID
D0H5PD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Antagonist [2]
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008984)
2 CP-0597, a selective bradykinin B2 receptor antagonist, inhibits brain injury in a rat model of reversible middle cerebral artery occlusion. Stroke. 1997 Jul;28(7):1430-6.