Details of the Drug

General Information of Drug (ID: DMJI6BK)

Drug Name

Des-AA1,2,4,5,11,12,13-[D-Trp8]SRIF

Synonyms

CHEMBL368304; Des-AA1,2,4,5,11,12,13-[D-Trp8]SRIF

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): 4

Molecular Weight (mw)

932.1

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C45H57N9O9S2
IUPAC Name: (4R,7R,10S,13S,16S,19R,22S)-22-amino-10-(4-aminobutyl)-16,19-dibenzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
Canonical SMILES: C[C@H]([C@@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)O
InChI: InChI=1S/C45H57N9O9S2/c1-26(55)38-44(61)53-37(45(62)63)25-65-64-24-31(47)39(56)50-34(20-27-12-4-2-5-13-27)41(58)51-35(21-28-14-6-3-7-15-28)42(59)52-36(22-29-23-48-32-17-9-8-16-30(29)32)43(60)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,60)(H,50,56)(H,51,58)(H,52,59)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33+,34-,35+,36+,37+,38-/m1/s1
InChIKey: SEXJHXQMYWDZHJ-CNNVYZKHSA-N