Details of the Drug

General Information of Drug (ID: DMZUAJ4)

Drug Name
PMX-53
Synonyms
YOKBGCTZYPOSQM-HPSWDUTRSA-N; PMX53; CHEMBL41547; (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[1630]henicosan-3-yl]-3-phenylpropanamide; PMX 53; AcF-[OP(D-Cha)WR]; Ac-Phe-[Orn-Pro-cha-Trp-Arg]; C5aR-AP; AC1OCFH0; GTPL579; SCHEMBL16492460; SCHEMBL12971688; 219639-75-5; BDBM50111445; AcF-[OP(D-Cha)WR]; N-Acetyl-L-phenylalanyl-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-D-arginine N-52-C-16-lactam
Indication
Disease Entry ICD 11 Status REF
Atopic dermatitis EA80 Phase 2 [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 896.1
Topological Polar Surface Area (xlogp) 3.3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C47H65N11O7
IUPAC Name
(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
Canonical SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N
InChI
InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
InChIKey
YOKBGCTZYPOSQM-HPSWDUTRSA-N
Cross-matching ID
PubChem CID
6918468
TTD ID
D0G2XE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [3]
C5a anaphylatoxin chemotactic receptor (C5AR1) TTHXFA1 C5AR1_HUMAN Modulator [4]
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_HUMAN Inhibitor [3]
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Inhibitor [3]
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Inhibitor [3]
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Atopic dermatitis
ICD Disease Classification EA80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-K receptor (TACR2) DTT TACR2 6.83E-01 -2.22E-03 -0.01
Nociceptin receptor (OPRL1) DTT OPRL1 1.75E-01 0.05 0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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