Details of the Drug

General Information of Drug (ID: DMUESP8)

Drug Name

ANTIOQUINE

Synonyms

CHEMBL452904; Antioquine (S,R); SCHEMBL6044740

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

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

608.7

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C37H40N2O6
IUPAC Name: (1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
Canonical SMILES: CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
InChI: InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1
InChIKey: MNNXIEANPHEHSB-WDYNHAJCSA-N