Details of the Drug

General Information of Drug (ID: DM9SXMB)

Drug Name

Z-Arg-Leu-Val-Agly-Ile-Val-OMe

Synonyms

Z-Arg-Leu-Val-Azagly-Ile-Val-OMe; CHEMBL2028907; 464883-21-4; Z-Arg-Leu-Val-Agly-Ile-Val-OMe; GTPL6534; BDBM50409586; ZINC95550984; 883Z214; methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

805

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C38H64N10O9
IUPAC Name: methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)NNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C38H64N10O9/c1-10-24(8)30(33(51)45-29(23(6)7)35(53)56-9)46-37(54)48-47-34(52)28(22(4)5)44-32(50)27(19-21(2)3)42-31(49)26(17-14-18-41-36(39)40)43-38(55)57-20-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-30H,10,14,17-20H2,1-9H3,(H,42,49)(H,43,55)(H,44,50)(H,45,51)(H,47,52)(H4,39,40,41)(H2,46,48,54)/t24-,26-,27-,28-,29-,30-/m0/s1
InChIKey: ZLXFGUGFOLETFJ-POPCVQDUSA-N

Cross-matching ID

PubChem CID: 10033311
TTD ID: D0Q4UA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin B (CTSB)	TTF2LRI	CATB_HUMAN	Inhibitor	[2]

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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: 6534).
2	Azapeptides structurally based upon inhibitory sites of cystatins as potent and selective inhibitors of cysteine proteases. J Med Chem. 2002 Sep 12;45(19):4202-11.