Details of the Drug

General Information of Drug (ID: DMC1I56)

Drug Name

Exherin

Synonyms

Exherin; 229971-81-7; UNII-B058ME29VU; ADH-1; ADH1; B058ME29VU; ADH 1; ADH-1 pepide; Exherin (ADH-1); ADH-1;ADH1;ADH 1; SCHEMBL13857500; CHEMBL3818130; ZINC3939935; ADH-10001; AKOS030526741; CS-3450; L-Cysteinamide, N-acetyl-L-cysteinyl-L-histidyl-l-alanyl-L-valyl-, cyclic (1-5)-disulfide; HY-13541

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]
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Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

570.7

Logarithm of the Partition Coefficient (xlogp)

-1.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H34N8O6S2
IUPAC Name: (4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
Canonical SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C
InChI: InChI=1S/C22H34N8O6S2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33)/t11-,14-,15-,16-,17-/m0/s1
InChIKey: FQVLRGLGWNWPSS-BXBUPLCLSA-N

Cross-matching ID

PubChem CID: 9916058
CAS Number: 229971-81-7
TTD ID: D0KK9E

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neural cadherin (CDH2)	TT1WS0T	CADH2_HUMAN	Binder	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00264433) A Study of the Safety and Effects of ADH-1 Given Intravenously as a Single Agent. U.S. National Institutes of Health.
2	Clinical and pharmacological phase I evaluation of Exherin (ADH-1), a selective anti-N-cadherin peptide in patients with N-cadherin-expressing soli... Ann Oncol. 2009 Apr;20(4):741-5.