Details of the Drug

General Information of Drug (ID: DM1C4IN)

Drug Name

CP-105696

Synonyms

CP-105696; UNII-Z7354TW4BM; CP 105696; CP-105,696; CP105696; CHEMBL51770; Z7354TW4BM; 158081-99-3; Pfizer 105696; 1-(3-(4-phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid; DSSTox_RID_82258; DSSTox_CID_27308; DSSTox_GSID_47308; Cyclopentanecarboxylic acid, 1-((3S,4R)-3-((1,1'-biphenyl)-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl)-; SCHEMBL1898224; GTPL3368; DTXSID7047308; Tox21_300468; BDBM50037218; 1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]chroman-7-yl]cyclopentane-1-carboxylic Acid

Indication

Disease Entry	ICD 11	Status	REF
Inflammatory bowel disease	DD72	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

428.5

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H28O4
IUPAC Name: 1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid
Canonical SMILES: C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
InChI: InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1
InChIKey: KMNLXCBYBKHKSK-BKMJKUGQSA-N

Cross-matching ID

PubChem CID: 9867257
CAS Number: 158081-99-3
TTD ID: D0C0EO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 1 (LTB4R)	TTN53ZF	LT4R1_HUMAN	Inhibitor	[2]
Leukotriene B4 receptor 2 (LTB4R2)	TTVJX54	LT4R2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Inflammatory bowel disease

ICD Disease Classification

DD72

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene B4 receptor 1 (LTB4R)	DTT	LTB4R	3.40E-01	0.21	0.53

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3368).
2	3-Substituted-4-hydroxy-7-chromanylacetic acid derivatives as antagonists of the leukotriene B4 (LTB4) receptor, Bioorg. Med. Chem. Lett. 7(17):2307-2312 (1997).