Details of the Drug

General Information of Drug (ID: DMV43NF)

Drug Name

PF-00356231

Synonyms

PF-00356231; CHEMBL508461; (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID; 1utz; AC1L9MIX; SCHEMBL8298104; MolPort-042-665-664; ZINC6744035; BDBM50264813; DB03367; NCGC00386512-01; (3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid; (3R)-3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonyl}amino)propanoic 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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

428.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H20N2O3S
IUPAC Name: (3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid
Canonical SMILES: C1=CC=C(C=C1)[C@@H](CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4
InChI: InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N

Cross-matching ID

PubChem CID: 448942
CAS Number: 766536-21-4
DrugBank ID: DB03367
TTD ID: D02ECA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-12 (MMP-12)	TTXZ0KQ	MMP12_HUMAN	Inhibitor	[1]

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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
Matrix metalloproteinase-12 (MMP-12)	DTT	MMP12	1.22E-106	5.08	3.56

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.