Details of the Drug

General Information of Drug (ID: DM4BLJM)

Drug Name

Thymoctonan

Synonyms

FCE-25388; Thymic humoral factor gamma-2; Thymus humoral factor gamma-2; THF-gamma-2

Indication

Disease Entry	ICD 11	Status	REF
Immune System disease	4A01-4B41	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

918

Logarithm of the Partition Coefficient (xlogp)

-4.5

Rotatable Bond Count (rotbonds)

29

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C43H67N9O13
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI: InChI=1S/C43H67N9O13/c1-24(2)19-27(45)37(58)47-29(15-16-35(54)55)40(61)50-31(22-36(56)57)38(59)46-23-34(53)52-18-10-14-33(52)42(63)48-28(13-8-9-17-44)39(60)49-30(21-26-11-6-5-7-12-26)41(62)51-32(43(64)65)20-25(3)4/h5-7,11-12,24-25,27-33H,8-10,13-23,44-45H2,1-4H3,(H,46,59)(H,47,58)(H,48,63)(H,49,60)(H,50,61)(H,51,62)(H,54,55)(H,56,57)(H,64,65)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey: NYJVPTKMDYSZDU-MRNVWEPHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Immune System disease

ICD Disease Classification

4A01-4B41

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Interleukin-2 (IL2)	DTT	IL2	7.64E-01	1.04E-02	0.07

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00002435) A Study of Thymic Humoral Factor (THF Gamma 2) in HIV-Infected Patients. U.S. National Institutes of Health.
2	Evaluation of efficacy and safety of thymus humoral factor-gamma 2 in the management of chronic hepatitis B. J Hepatol. 1995 Jul;23(1):21-7.