Details of the Drug

General Information of Drug (ID: DM2IDQ9)

Drug Name
RG-7103
Synonyms R-7103; RO-5024118; VPAC2 agonist (COPD), Roche
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 3576.1
Logarithm of the Partition Coefficient (xlogp) -14.8
Rotatable Bond Count (rotbonds) 113
Hydrogen Bond Donor Count (hbonddonor) 53
Hydrogen Bond Acceptor Count (hbondacc) 53
Chemical Identifiers
Formula
C161H260N46O46
IUPAC Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-2,3-dimethylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)CC(C)C)CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@](C)(C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CN=CN5)NC(=O)C
InChI
InChI=1S/C161H260N46O46/c1-18-19-38-99(136(230)180-85(10)132(226)179-86(11)133(227)183-100(40-24-30-59-163)137(231)187-103-44-28-34-63-174-123(218)74-117(200-152(246)116(73-122(169)217)199-148(242)110(67-83(6)7)194-149(243)111(196-141(103)235)69-93-46-50-96(213)51-47-93)153(247)195-109(66-82(4)5)147(241)188-102(42-26-32-61-165)138(232)184-98(39-23-29-58-162)135(229)177-77-124(219)176-78-125(220)204-128(88(13)209)131(170)225)185-143(237)106(54-56-120(167)215)190-139(233)101(41-25-31-60-164)186-140(234)105(45-35-64-175-160(171)172)189-146(240)108(65-81(2)3)193-142(236)104(43-27-33-62-166)191-157(251)129(89(14)210)205-154(248)112(70-94-48-52-97(214)53-49-94)197-151(245)115(72-121(168)216)198-144(238)107(55-57-126(221)222)192-158(252)130(90(15)211)206-155(249)113(68-92-36-21-20-22-37-92)203-159(253)161(17,84(8)9)207-134(228)87(12)181-145(239)118(75-127(223)224)201-156(250)119(79-208)202-150(244)114(182-91(16)212)71-95-76-173-80-178-95/h20-22,36-37,46-53,76,80-90,98-119,128-130,208-211,213-214H,18-19,23-35,38-45,54-75,77-79,162-166H2,1-17H3,(H2,167,215)(H2,168,216)(H2,169,217)(H2,170,225)(H,173,178)(H,174,218)(H,176,219)(H,177,229)(H,179,226)(H,180,230)(H,181,239)(H,182,212)(H,183,227)(H,184,232)(H,185,237)(H,186,234)(H,187,231)(H,188,241)(H,189,240)(H,190,233)(H,191,251)(H,192,252)(H,193,236)(H,194,243)(H,195,247)(H,196,235)(H,197,245)(H,198,238)(H,199,242)(H,200,246)(H,201,250)(H,202,244)(H,203,253)(H,204,220)(H,205,248)(H,206,249)(H,207,228)(H,221,222)(H,223,224)(H4,171,172,175)/t85-,86-,87-,88?,89?,90?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,128-,129-,130-,161-/m0/s1
InChIKey
AXQOGBKHHSARHC-CEPMLMOKSA-N
Cross-matching ID
PubChem CID
90871060
CAS Number
1001080-55-2
TTD ID
D0S7UQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Helodermin-preferring VIP receptor (VIPR2) TT4O5P0 VIPR2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Lung tissue
The Studied Disease Chronic obstructive pulmonary disease [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Helodermin-preferring VIP receptor (VIPR2) DTT VIPR2 1.54E-01 -0.08 -0.4
Helodermin-preferring VIP receptor (VIPR2) DTT VIPR2 6.31E-01 6.73E-03 0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01009424) A Multi-center Study to Investigate the Safety, Tolerability, Pharmacodynamics and Pharmacokinetics of R7103 Following Repeated Inhalation in Patients With Moderate-to-severe Chronic Obstructive Pulmonary Disease. U.S. National Institutes of Health.
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800027925)