Details of the Drug

General Information of Drug (ID: DMPMDTH)

Drug Name

AZD9496

Synonyms

DFBDRVGWBHBJNR-BBNFHIFMSA-N; 1639042-08-2; UNII-DA9P7LN909; DA9P7LN909; CHEMBL3623004; AZD-9496; (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid; (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid; SCHEMBL16266273; SCHEMBL16266275; MolPort-044-560-384; EX-A1326; s8372; BDBM50125052; ZINC219669733; AKOS030526632; AC-29011; HY-12870; Selective estrogen

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

442.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H25F3N2O2
IUPAC Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
Canonical SMILES: C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24
InChI: InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N

Cross-matching ID

PubChem CID: 86287635
CAS Number: 1639042-08-2
TTD ID: D0X1OW
INTEDE ID: DR1801

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Antagonist	[1]

------------------------------------------------------------------------------------

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2C8 (CYP2C8)_{Main DME}	DES5XRU	CP2C8_HUMAN	Substrate	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Cytochrome P450 2C8 (CYP2C8)	DME	CYP2C8	9.78E-01	-3.38E-03	-5.71E-02

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Complete substrate inhibition of cytochrome P450 2C8 by AZD9496, an oral selective estrogen receptor degrader. Drug Metab Dispos. 2018 Sep;46(9):1268-1276.