Details of the Drug

General Information of Drug (ID: DM4VAOG)

• Drug Name: Gadobenate dimeglumine
• Synonyms: Hydron; Multihance; Gadobenate Dimeglumine [USAN]; Gadobenic acid; Gadobenic acid dimeglumine salt; Meglumine gadobenate; Multihance Multipack; B 1903617; E-7155; Gadobenate dimeglumine (USAN); Gd-BOPTA; Meglumine gadobenate (JAN); Multihance (TN); B-19036/7; Gadolinium(3+); Gd-Bopta/dimeg; Dihydrogen ((+-)-4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-))gadolinate(2-), compound with 1-deoxy-1-(methylamino)-D-glucitol (1:2); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; Gadolinate(2-), (4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N5,N8,N11,O4,O5,O8,O11,O13)-, dihydrogen, comp. with 1-deoxy-1-(methylamino)-D-glucitol (1:2); 2-[2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]-3-phenylmethoxypropanoate; 2-[carboxymethyl-[2-[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]-3-phenylmethoxypropanoate; D-Glucitol, 1-deoxy-1-(methylamino)-, (4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N(sup 5),N(sup 8),N(sup 11),O(sup 4),O(sup 5),O(sup 8), O(sup 11),O(sup 13)-gadolinate(2-) (2:1); Gadolinate(2-), (4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N(sup 5),N(sup 8),N(sup 11),O(sup 4),O(sup 5),O(sup 8),O(sup 11),O(sup 13))-, dihydrogen, comp. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Approved	[1], [2], [3]

• Therapeutic Class: Contrast Media
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight; 1058.1
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 29
  Hydrogen Bond Donor Count; 14
  Hydrogen Bond Acceptor Count; 26
• ADMET Property:
  Half-life: The concentration or amount of drug in body reduced by one-half in 1 hours [4]
  Metabolism: The drug is not metabolised [5]
• Chemical Identifiers:
  Formula: C36H62GdN5O21
  IUPAC Name: 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  Canonical SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]
  InChI: InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
  InChIKey: OCDAWJYGVOLXGZ-VPVMAENOSA-K
• Cross-matching ID:
  PubChem CID: 6918204
  CAS Number: 127000-20-8
  TTD ID: D01OIL
  VARIDT ID: DR01257

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serum albumin (ALB)	TTFNGC9	ALBU_HUMAN	Binder	[6]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Multidrug resistance-associated protein 2 (ABCC2)	DTFI42L	MRP2_HUMAN	Substrate	[7]
Organic anion transporting polypeptide 1B1 (SLCO1B1)	DT3D8F0	SO1B1_HUMAN	Substrate	[7]
Organic anion transporting polypeptide 1B3 (SLCO1B3)	DT9C1TS	SO1B3_HUMAN	Substrate	[7]

Molecular Expression Atlas of This Drug

• The Studied Disease: Schizophrenia
• ICD Disease Classification: 6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serum albumin (ALB)	DTT	ALB	7.92E-01	-0.07	-0.44
Multidrug resistance-associated protein 2 (ABCC2)	DTP	MRP2	5.30E-02	3.89E-01	7.37E-01
Organic anion transporting polypeptide 1B3 (SLCO1B3)	DTP	OATP1B3	7.74E-01	-2.06E-02	-1.41E-01
Organic anion transporting polypeptide 1B1 (SLCO1B1)	DTP	OATP1B1	5.71E-01	-1.33E-02	-6.44E-02

References

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