Details of the Drug

General Information of Drug (ID: DMVDB7S)

Drug Name

chroman 28

Synonyms

CHEMBL415848; chroman 28; GTPL664; SCHEMBL4136892; BDBM50203200; (R)-3-(naphthalene-7-sulfonamido)-3-phenyl-N-((R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl)propanamide; (3R)-3-(naphthalen-2-ylsulfonylamino)-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)chroman-4-yl]propanamide

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): 2

Molecular Weight (mw)

583.7

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C34H37N3O4S
IUPAC Name: (3R)-3-(naphthalen-2-ylsulfonylamino)-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
Canonical SMILES: C1CCN(CC1)CC2=CC3=C(C=C2)[C@@H](CCO3)NC(=O)C[C@H](C4=CC=CC=C4)NS(=O)(=O)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
InChIKey: IQPWKAIEQBOLPJ-ROJLCIKYSA-N

Cross-matching ID

PubChem CID: 16108961
TTD ID: D0L3GT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
B2 bradykinin receptor (BDKRB2)	TTGY8IW	BKRB2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
B2 bradykinin receptor (BDKRB2)	DTT	BDKRB2	6.64E-04	-0.24	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 664).
2	Identification of a nonpeptidic and conformationally restricted bradykinin B1 receptor antagonist with anti-inflammatory activity. J Med Chem. 2007 Feb 22;50(4):607-10.