Details of the Drug

General Information of Drug (ID: DMY9F1M)

Drug Name

C30

Indication

Disease Entry	ICD 11	Status	REF
Pseudomonas infection	1B92	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

795.9

Logarithm of the Partition Coefficient (xlogp)

9.5

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C38H71NO12P2-6
IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [3,7,11,15,19,23-hexamethyltetracosoxy(hydroxy)phosphoryl] hydrogen phosphate
Canonical SMILES: CC(C)[CH-]CCC(C)[CH-]CCC(C)[CH-]CCC(C)[CH-]CCC(C)[CH-]CCC(C)[CH-]COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
InChI: InChI=1S/C38H71NO12P2/c1-27(2)14-9-15-28(3)16-10-17-29(4)18-11-19-30(5)20-12-21-31(6)22-13-23-32(7)24-25-48-52(44,45)51-53(46,47)50-38-35(39-33(8)41)37(43)36(42)34(26-40)49-38/h14,16,18,20,22,24,27-32,34-38,40,42-43H,9-13,15,17,19,21,23,25-26H2,1-8H3,(H,39,41)(H,44,45)(H,46,47)/q-6/t28?,29?,30?,31?,32?,34-,35-,36-,37-,38-/m1/s1
InChIKey: CREFDRPJYMJUQD-PVHPPTMHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pseudomonas Transcriptional activator protein LasR (Pseudo LasR)	TTOMVUW	LASR_PSEAE	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Different drugs for bad bugs: antivirulence strategies in the age of antibiotic resistance. Nat Rev Drug Discov. 2017 Jul;16(7):457-471.