Details of the Drug

General Information of Drug (ID: DM3ZL7D)

• Drug Name: Edotecarin
• Synonyms: ED-749; Edotecarin < Prop INN; J-107088; PF-804950; 12-(beta-D-Glucopyranosyl)-2,10-dihydroxy-6-[2-hydroxy-1-(hydroxymethyl)ethylamino]-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione

Indication

Disease Entry	ICD 11	Status	REF
Gastric adenocarcinoma	2B72	Phase 3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 608.6
  Logarithm of the Partition Coefficient (xlogp); -0.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 12
• ADMET Property: Half-life: The concentration or amount of drug in body reduced by one-half in 20 - 25 hours [2]
• Chemical Identifiers:
  Formula: C29H28N4O11
  IUPAC Name: 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
  Canonical SMILES: C1=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC(CO)CO)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C=C6)O
  InChI: InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1
  InChIKey: QMVPQBFHUJZJCS-NTKFZFFISA-N
• Cross-matching ID:
  PubChem CID: 9808998
  CAS Number: 174402-32-5
  DrugBank ID: DB04882
  TTD ID: D0I1DW
  VARIDT ID: DR01450

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase I (TOP1)	TTGTQHC	TOP1_HUMAN	Inhibitor	[1]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Gastric adenocarcinoma
• ICD Disease Classification: 2B72

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
DNA topoisomerase I (TOP1)	DTT	TOP1	6.65E-01	0.2	0.39
Breast cancer resistance protein (ABCG2)	DTP	BCRP	3.87E-47	-1.28E+00	-1.63E+00

References

• [1] Edotecarin: a novel topoisomerase I inhibitor. Clin Colorectal Cancer. 2005 May;5(1):27-36.
• [2] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [3] Pharmacogenomic importance of ABCG2. Pharmacogenomics. 2008 Aug;9(8):1005-9.