Details of the Drug

General Information of Drug (ID: DMTQ4PN)

Drug Name
Metastat
Indication
Disease Entry ICD 11 Status REF
Acne vulgaris ED80 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.3
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H17NO7
IUPAC Name
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Canonical SMILES
C1[C@@H]2CC3=C(C(=CC=C3)O)C(=C2C(=O)[C@]4([C@@H]1CC(=O)C(=C4O)C(=O)N)O)O
InChI
InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,25,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1
InChIKey
NBRQRXRBIHVLGI-OWXODZSWSA-N
Cross-matching ID
PubChem CID
54678924
CAS Number
15866-90-7
UNII
21G64WZQ4I
DrugBank ID
DB11647
TTD ID
D0IJ7O
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [3]
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [3]
Bcl2-associated agonist of cell death (BAD) OT63ERYM BAD_HUMAN Gene/Protein Processing [3]
E3 ubiquitin-protein ligase XIAP OT24GP9B XIAP_HUMAN Gene/Protein Processing [3]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Protein Interaction/Cellular Processes [4]
Metalloproteinase inhibitor 2 (TIMP2) OT8S1RRP TIMP2_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00001683) A Phase I Study of Oral COL-3 (NSC-683551), a Matrix Metalloproteinase Inhibitor, in Patients With Refractory Metastatic Cancer. U.S. National Institutes of Health.
2 Strategies for MMP inhibition in cancer: innovations for the post-trial era. Nat Rev Cancer. 2002 Sep;2(9):657-72.
3 Cyclooxygenase-2 inhibitor celecoxib augments chemotherapeutic drug-induced apoptosis by enhancing activation of caspase-3 and -9 in prostate cancer cells. Int J Cancer. 2005 Jun 20;115(3):484-92. doi: 10.1002/ijc.20878.
4 Inhibition of cell proliferation, invasion, tumor growth and metastasis by an oral non-antimicrobial tetracycline analog (COL-3) in a metastatic prostate cancer model. Int J Cancer. 2002 Mar 10;98(2):297-309. doi: 10.1002/ijc.10168.