Details of the Drug

General Information of Drug (ID: DMG6NDA)

Drug Name

Tyr-Gly-Gly-Phe-leu-c(Cys-Arg-Ile-Arg-Cys)-lys

Synonyms

CHEMBL265241; Tyr-Gly-Gly-Phe-leu-c(Cys-Arg-Ile-Arg-Cys)-lys

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): 5

Molecular Weight (mw)

1313.6

Logarithm of the Partition Coefficient (xlogp)

-3.8

Rotatable Bond Count (rotbonds)

33

Hydrogen Bond Donor Count (hbonddonor)

18

Hydrogen Bond Acceptor Count (hbondacc)

19

Chemical Identifiers

Formula: C58H92N18O13S2
IUPAC Name: (2S)-6-amino-2-[[(4R,7S,10R,13S,16R)-16-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]hexanoic acid
Canonical SMILES: CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CCCCN)C(=O)O)CCCN=C(N)N
InChI: InChI=1S/C58H92N18O13S2/c1-5-33(4)47-55(87)71-38(16-11-23-65-57(61)62)49(81)74-44(54(86)72-40(56(88)89)15-9-10-22-59)31-91-90-30-43(53(85)70-39(50(82)76-47)17-12-24-66-58(63)64)75-51(83)41(25-32(2)3)73-52(84)42(27-34-13-7-6-8-14-34)69-46(79)29-67-45(78)28-68-48(80)37(60)26-35-18-20-36(77)21-19-35/h6-8,13-14,18-21,32-33,37-44,47,77H,5,9-12,15-17,22-31,59-60H2,1-4H3,(H,67,78)(H,68,80)(H,69,79)(H,70,85)(H,71,87)(H,72,86)(H,73,84)(H,74,81)(H,75,83)(H,76,82)(H,88,89)(H4,61,62,65)(H4,63,64,66)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1
InChIKey: JYEKWXODJFQZIP-HSIOXNDMSA-N