Details of the Drug

General Information of Drug (ID: DM4YQR2)

Drug Name

xestospongin C

Synonyms

xestospongin c; 88903-69-9; Xestospongin; (-)-xestospongin C; C28H50N2O2; KBioGR_000612; BSPBio_001272; KBioSS_000612; SCHEMBL5163114; GTPL4344; KBio2_003180; KBio2_005748; KBio3_001084; KBio3_001083; KBio2_000612; HMS1990P13; Bio2_000476; HMS1792P13; CA409; Bio2_000956; HMS1362P13; XeC; ZINC33822036; 2102AH; MFCD01862629; IDI1_002231; NCGC00163490-02; C-22436

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): 1

Molecular Weight (mw)

446.7

Logarithm of the Partition Coefficient (xlogp)

7.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H50N2O2
IUPAC Name: (1R,8S,10R,15S,22S,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
Canonical SMILES: C1CCC[C@H]2CCN3CCC[C@@H]([C@H]3O2)CCCCCC[C@H]4CCN5CCC[C@H]([C@H]5O4)CC1
InChI: InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKey: PQYOPBRFUUEHRC-MUJQFDPKSA-N

Cross-matching ID

PubChem CID: 5311502
TTD ID: D0MY2Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
IP3 receptor isoform 1 (ITPR1)	TT5HWAT	ITPR1_HUMAN	Antagonist	[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: 4344).
2	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. (Target id: 743).