Details of the Drug

General Information of Drug (ID: DMJN0BL)

Drug Name

HAMI3379

Synonyms

HAMI3379; CHEMBL3342944; 712313-35-4; GTPL6197; SCHEMBL4518791; DTXSID80439859; MolPort-027-641-329; BDBM50033098; 3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic Acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

595.7

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C34H45NO8
IUPAC Name: 3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic acid
Canonical SMILES: C1CCC(CC1)OCCCCOC2=CC=C(C=C2)CCCOC3=C(C=C(C=C3)C(=O)O)C(=O)NC4CCCC(C4)C(=O)O
InChI: InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)
InChIKey: HRJWSEPIRZRGCL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10438479
CAS Number: 712313-35-4
TTD ID: D06AYN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene CysLT2 receptor (CYSLTR2)	TT0PZR5	CLTR2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene CysLT2 receptor (CYSLTR2)	DTT	CYSLTR2	1.40E-03	-0.24	-0.52

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: 6197).
2	Pharmacological characterization of the first potent and selective antagonist at the cysteinyl leukotriene 2 (CysLT(2)) receptor. Br J Pharmacol. 2010 May;160(2):399-409.