Details of the Drug

General Information of Drug (ID: DMIHFQY)

Drug Name

HOMOAROMOLINE

Synonyms

Homoaromoline; (+)-Homoaromoline; Thalrugosamine; 6,6',12'-Trimethoxy-2,2'-dimethyloxyacanthan-7-ol; 17132-74-0; NSC 251213; CHEMBL509855; NSC-251213; Oxyacanthan-7-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-; (+)-Thalrugosamine; Homothalicrine; Limacusine (R,S); ( )-Thalrugosamine; Homothalicrine (7CI); SCHEMBL2991819; AC1Q58F3; AC1L410X; DTXSID90169059; NSC251213; BDBM50241641; LS-75888; Oxyacanthan-7-ol,6',12'-trimethoxy-2,2'-dimethyl-; Oxyacanthan-7-ol, 6,6',12'-trimethoxy-2,2'-dimethyl- (9CI)

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)

6.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C37H40N2O6
IUPAC Name: (1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Canonical SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
InChIKey: YJRWQNIRFXVBRB-WDYNHAJCSA-N