Details of the Drug

General Information of Drug (ID: DMCHFIT)

• Drug Name: HMR-3787
• Synonyms: 11-Deoxy-3-des(hexopyranosyloxy)-2-fluoro-11-[4-(3H-imidazo[4,5-b]pyridin-3-yl)butylamino]-6-O-methyl-3-oxoerythromycin A 11-N,12-O-cyclic carbamate

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 804
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C41H62FN5O10
  IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
  Canonical SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=NC5=C4N=CC=C5)C
  InChI: InChI=1S/C41H62FN5O10/c1-12-29-41(8)32(47(38(52)57-41)19-14-13-18-46-22-44-27-16-15-17-43-35(27)46)25(4)30(48)23(2)21-39(6,53-11)34(26(5)33(50)40(7,42)37(51)55-29)56-36-31(49)28(45(9)10)20-24(3)54-36/h15-17,22-26,28-29,31-32,34,36,49H,12-14,18-21H2,1-11H3/t23-,24-,25+,26+,28+,29-,31-,32-,34-,36+,39-,40+,41-/m1/s1
  InChIKey: NRYQCCZBHGMXIN-SAWHFZNOSA-N
• Cross-matching ID:
  PubChem CID: 6918384
  TTD ID: D03HTI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial 50S ribosomal RNA (Bact 50S rRNA)	TTUWYEA	NOUNIPROTAC	Modulator	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800012749)
• [2] Structure-activity relationships for six ketolide antibiotics. Curr Microbiol. 2001 Mar;42(3):203-10.