Details of the Drug

General Information of Drug (ID: DM9KCYQ)

Drug Name

L-709,587

Synonyms

L-709,587; C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN; 1qpl; DB03621

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)

937.2

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C52H76N2O13
IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-(1-methylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Canonical SMILES: CC[C@@H]1/C=C(/[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)OC5=CC6=C(C=C5)N(C=C6)C)/C)O)C)OC)OC)C)O)\\C
InChI: InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1
InChIKey: APSPCHLQXFEUHG-CPBVNLROSA-N