Details of the Drug

General Information of Drug (ID: DMM0EYR)

Drug Name

PNU177836

Synonyms

PNU177836; 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID; AC1NRDB1; DB02977; 5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid; 2-(carboxymethyloxy)-5-[(2S,3R)-3-hydroxy-2-[[(1S,2S)-1-hydroxy-2-[[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenylpropyl]amino]-3-(pentylamino)propyl]benzoic acid

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): 4

Molecular Weight (mw)

605.7

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C31H47N3O9
IUPAC Name: 2-(carboxymethoxy)-5-[(2S,3R)-3-hydroxy-2-[[(1S,2S)-1-hydroxy-2-[[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenylpropyl]amino]-3-(pentylamino)propyl]benzoic acid
Canonical SMILES: CCCCCN[C@@H]([C@H](CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)N[C@H]([C@H](CC2=CC=CC=C2)N[C@@H](O)OC(C)(C)C)O)O
InChI: InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
InChIKey: WVFJFYADATXBBE-JIFQQKSFSA-N