Details of the Drug

General Information of Drug (ID: DME1CT9)

Drug Name

H-Poa-ser-Gly-Phe-Leu-Thr-OH

Synonyms

CHEMBL246740; H-Poa-ser-Gly-Phe-Leu-Thr-OH

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): 5

Molecular Weight (mw)

687.7

Logarithm of the Partition Coefficient (xlogp)

-4.7

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C32H45N7O10
IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=[N+](C=C2)[O-])N)O
InChI: InChI=1S/C32H45N7O10/c1-18(2)13-23(31(46)38-27(19(3)41)32(47)48)36-30(45)24(15-20-7-5-4-6-8-20)35-26(42)16-34-29(44)25(17-40)37-28(43)22(33)14-21-9-11-39(49)12-10-21/h4-12,18-19,22-25,27,40-41H,13-17,33H2,1-3H3,(H,34,44)(H,35,42)(H,36,45)(H,37,43)(H,38,46)(H,47,48)/t19-,22+,23+,24+,25+,27+/m1/s1
InChIKey: PDLKKPWJIQINFZ-GQHROEFJSA-N