Details of the Drug

General Information of Drug (ID: DM2SCM7)

Drug Name

RS-39066

Synonyms

RS-39066; CHEMBL288896; GTPL8567; BDBM50287379; RS39066; RS 39066; methyl 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]benzoate; 4-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-benzoic acid methyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

435.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H33N3O6
IUPAC Name: methyl 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]benzoate
Canonical SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=C(C=C1)C(=O)OC
InChI: InChI=1S/C22H33N3O6/c1-13(2)10-16(12-19(26)25-30)20(27)24-18(11-14(3)4)21(28)23-17-8-6-15(7-9-17)22(29)31-5/h6-9,13-14,16,18,30H,10-12H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t16-,18+/m1/s1
InChIKey: CEEASCNCHQSPKF-AEFFLSMTSA-N

Cross-matching ID

PubChem CID: 44288042
CAS Number: 169322-17-2
TTD ID: D0BI8T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-1 (MMP-1)	TTMX39J	MMP1_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-7 (MMP-7)	TTMTWOS	MMP7_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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: 8567).
2	Design, synthesis, activity, and structure of a novel class of matrix metalloproteinase inhibitors containing a heterocyclic P2 P3 Bioorg. Med. Chem. Lett. 6(13):1541-1542 (1996).