Details of the Drug

General Information of Drug (ID: DMUQHMP)

Drug Name
Inhibitor 1 [Colombo et al., 2012]
Synonyms CHEMBL2086421; inhibitor 1 [Colombo et al., 2012]; GTPL8624; SCHEMBL14232816; BDBM50420334
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 646.8
Logarithm of the Partition Coefficient (xlogp) -2.4
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C27H42N12O5S
IUPAC Name
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC2=CC=CC=C2S1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C27H42N12O5S/c1-14(36-24(44)18(10-11-20(29)40)38-23(43)15(28)6-4-12-34-26(30)31)22(42)37-17(8-5-13-35-27(32)33)21(41)25-39-16-7-2-3-9-19(16)45-25/h2-3,7,9,14-15,17-18H,4-6,8,10-13,28H2,1H3,(H2,29,40)(H,36,44)(H,37,42)(H,38,43)(H4,30,31,34)(H4,32,33,35)/t14-,15-,17-,18-/m0/s1
InChIKey
JRNGHBUUFQDBPT-LAQRGFTBSA-N
Cross-matching ID
PubChem CID
70689167
TTD ID
D0W2SV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Airway trypsin-like protease (TMPRSS11D) TTWHYC8 TM11D_HUMAN Inhibitor [2]
Suppressor of tumorigenicity 14 protein (ST14) TTPRO7W ST14_HUMAN Inhibitor [3]
Transmembrane protease serine 6 (TMPRSS6) TTL9KE7 TMPS6_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) 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: 8624).
2 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. (Target id: 2420).
3 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. (Target id: 2418).
4 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. (Target id: 2422).