Details of the Drug

General Information of Drug (ID: DMLC0NW)

Drug Name

Tyr-D-Ala-Phe-Thr[-D-Glc(OAc)4]-Tyr-Pro-Ser-NH2

Indication

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

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1177.2

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

31

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

21

Chemical Identifiers

Formula: C56H72N8O20
IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate
Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O[C@@H]5[C@@H]([C@@H]([C@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C56H72N8O20/c1-28(59-51(74)39(57)23-35-14-18-37(70)19-15-35)50(73)60-40(24-34-11-8-7-9-12-34)52(75)63-45(29(2)80-56-48(83-33(6)69)47(82-32(5)68)46(81-31(4)67)44(84-56)27-79-30(3)66)54(77)61-41(25-36-16-20-38(71)21-17-36)55(78)64-22-10-13-43(64)53(76)62-42(26-65)49(58)72/h7-9,11-12,14-21,28-29,39-48,56,65,70-71H,10,13,22-27,57H2,1-6H3,(H2,58,72)(H,59,74)(H,60,73)(H,61,77)(H,62,76)(H,63,75)/t28-,29-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48-,56+/m1/s1
InChIKey: OATORUSDYAEZJF-CARIVLHESA-N