Details of the Drug

General Information of Drug (ID: DMVYHGI)

Drug Name

Des-AA1,2,5-[(NalphaMe)Cys3,D-Nal8,IAmp9]SRIF

Synonyms

CHEMBL408611; Des-AA1,2,5-[(NalphaMe)Cys3,D-Nal8,IAmp9]SRIF

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1510.8

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C77H99N13O15S2
IUPAC Name: (4R,7S,10R,13S,16R,19S,22S,25S,28R,31R,34S)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-(methylamino)-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
Canonical SMILES: C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=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)N[C@H](C(=O)N1)CC2=CC=C(C=C2)CNC(C)C)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)NC)C(=O)O)CO)[C@@H](C)O)CC7=CC=CC=C7)O
InChI: InChI=1S/C77H99N13O15S2/c1-45(2)80-41-52-30-28-51(29-31-52)39-59-71(98)89-65(46(3)92)75(102)86-60(38-50-23-13-8-14-24-50)72(99)90-66(47(4)93)76(103)87-62(42-91)73(100)88-64(77(104)105)44-107-106-43-63(79-5)74(101)81-56(27-17-18-34-78)67(94)82-57(36-48-19-9-6-10-20-48)68(95)83-58(37-49-21-11-7-12-22-49)69(96)85-61(70(97)84-59)40-53-32-33-54-25-15-16-26-55(54)35-53/h6-16,19-26,28-33,35,45-47,56-66,79-80,91-93H,17-18,27,34,36-44,78H2,1-5H3,(H,81,101)(H,82,94)(H,83,95)(H,84,97)(H,85,96)(H,86,102)(H,87,103)(H,88,100)(H,89,98)(H,90,99)(H,104,105)/t46-,47-,56-,57-,58+,59+,60+,61+,62+,63-,64+,65-,66-/m1/s1
InChIKey: ZXYYWYGCHOCUCC-TWURSWGVSA-N