Details of the Drug

General Information of Drug (ID: DMCW5A9)

Drug Name

(R,)-2-(2-naphthamido)-5-phenylpent-4-enoic acid

Synonyms

CHEMBL1090714; (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid; (R,)-2-(2-naphthamido)-5-phenylpent-4-enoic acid; SCHEMBL16550527; SCHEMBL16550525; BDBM50314705

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)

345.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H19NO3
IUPAC Name: (E,2R)-2-(naphthalene-2-carbonylamino)-5-phenylpent-4-enoic acid
Canonical SMILES: C1=CC=C(C=C1)/C=C/C[C@H](C(=O)O)NC(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1
InChIKey: OOTIJYFZZMIZHN-AQDCRGGLSA-N

Cross-matching ID

PubChem CID: 45100499
TTD ID: D08MJE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rotamase Pin1 (PIN1)	TTJNTSI	PIN1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4.