Details of the Drug

General Information of Drug (ID: DMSY571)

Drug Name

N,N-diallyl[D-Pro-10]Dyn A-(1-11)

Synonyms

CHEMBL266782; N,N-diallyl[D-Pro-10]Dyn A-(1-11)

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)

1442.8

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

49

Hydrogen Bond Donor Count (hbonddonor)

18

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C69H111N21O13
IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](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(CC=C)CC=C
InChI: InChI=1S/C69H111N21O13/c1-7-34-89(35-8-2)54(39-45-26-28-46(91)29-27-45)62(98)81-40-55(92)80-41-56(93)82-52(38-44-19-11-10-12-20-44)61(97)87-51(37-42(4)5)60(96)84-47(22-15-31-77-67(71)72)58(94)83-48(23-16-32-78-68(73)74)59(95)88-57(43(6)9-3)64(100)85-49(24-17-33-79-69(75)76)65(101)90-36-18-25-53(90)63(99)86-50(66(102)103)21-13-14-30-70/h7-8,10-12,19-20,26-29,42-43,47-54,57,91H,1-2,9,13-18,21-25,30-41,70H2,3-6H3,(H,80,92)(H,81,98)(H,82,93)(H,83,94)(H,84,96)(H,85,100)(H,86,99)(H,87,97)(H,88,95)(H,102,103)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t43-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N