Details of the Drug

General Information of Drug (ID: DM0YFZ6)

Drug Name

D-43787

Synonyms

D-43787; UNII-18SFZ71BQO; 198016-44-3; 18SFZ71BQO; CTK8E8581; DTXSID30173514; ZINC3960990; d43787; 1H-Indole-1-carboxylic acid, 2-(((2S)-2,3-dihydro-2-((((1S)-1-(methoxycarbonyl)-5-(((phenylmethoxy)carbonyl)amino)pentyl)amino)carbonyl)-1H-indol-1-yl)carbonyl)-2,3-dihydro-, 1,1-dimethylethyl ester, (2S)-; RT-012166; FT-0665439; J-012788; (2S)-2-[[(2S)-2,3-Dihydro-2-[[[(1S)-1-(methoxycarbonyl)-5-[[(phenylmethoxy)carbonyl]amino]pentyl]amino]carbonyl]-1H-indol-1-yl]carbonyl]-2,3-dihydro-1H-Indole-1-carboxylic Acid 1,1-Dime

Indication

Disease Entry	ICD 11	Status	REF
Allergy	4A80-4A85	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

684.8

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C38H44N4O8
IUPAC Name: tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
Canonical SMILES: CC(C)(C)OC(=O)N1[C@@H](CC2=CC=CC=C21)C(=O)N3[C@@H](CC4=CC=CC=C43)C(=O)N[C@@H](CCCCNC(=O)OCC5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C38H44N4O8/c1-38(2,3)50-37(47)42-30-20-11-9-17-27(30)23-32(42)34(44)41-29-19-10-8-16-26(29)22-31(41)33(43)40-28(35(45)48-4)18-12-13-21-39-36(46)49-24-25-14-6-5-7-15-25/h5-11,14-17,19-20,28,31-32H,12-13,18,21-24H2,1-4H3,(H,39,46)(H,40,43)/t28-,31-,32-/m0/s1
InChIKey: GKYGBJABPHBINI-MHDHXZMLSA-N

Cross-matching ID

PubChem CID: 9961556
CAS Number: 198016-44-3
TTD ID: D00CEG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium signal-modulating cyclophilin ligand (CAML)	TTATDGJ	CAMLG_HUMAN	Binder	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010545)
2	Anti-inflammatory effects of a cyclosporine receptor-binding compound, D-43787. J Pharmacol Exp Ther. 2002 May;301(2):738-46.