Details of the Drug

General Information of Drug (ID: DM9CEI5)

• Drug Name: Bevacizumab + Trastuzumab
• Synonyms: Lithocholic acid; LITHOCHOLIC ACID; 434-13-9; Lithocolic acid; Lithocholate; 3alpha-Hydroxy-5beta-cholanic acid; 3alpha-Hydroxy-5beta-cholan-24-oic acid; 3-Hydroxycholan-24-oic acid; 3alpha-Hydroxycholanic acid; 3-alpha-Hydroxycholanic acid; 5beta-Cholanic acid-3alpha-ol; NCI-C03861; 3alpha-Hydroxy-5beta-cholanoic acid; (3alpha,5beta)-3-hydroxycholan-24-oic acid; 3-alpha-Hydroxy-5-beta-cholanic acid; CCRIS 363; UNII-5QU0I8393U; 3alpha-Hydroxy-5beta-cholanate; 5-beta-Cholanic acid, 3-alpha-hydroxy-; Cholan-24-oic acid, 3-hydroxy-,

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 3	[1]

• Drug Type: Combination drug (Antibody)
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 376.6
  Topological Polar Surface Area (xlogp); 6.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C24H40O3
  IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
  InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
  InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
• Cross-matching ID:
  PubChem CID: 9903
  CAS Number: 434-13-9
  TTD ID: D04SLF
  VARIDT ID: DR00639

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Not Available	[2]
Farnesoid X-activated receptor (FXR)	TTS4UGC	NR1H4_HUMAN	Antagonist	[3]
Vascular endothelial growth factor A (VEGFA)	TTOHSBA	VEGFA_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Breast cancer
• ICD Disease Classification: 2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vascular endothelial growth factor A (VEGFA)	DTT	VEGFA	3.61E-01	0.15	0.47

References

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• [2] Clinical pipeline report, company report or official report of Roche (2009).
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• [4] Triple negative breast cancer--current status and prospective targeted treatment based on HER1 (EGFR), TOP2A and C-MYC gene assessment. Biomed Pap Med Fac Univ Palacky Olomouc Czech Repub. 2009 Mar;153(1):13-7.
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