Details of the Drug

General Information of Drug (ID: DMU30IO)

Drug Name

Phylomers

Synonyms

PYC-35; PYC-35T; PYC-36D; PYC-36S; PYCAG-5; S-20; S-22; S-30; S-35; SP-34; SP-36; SP-71; Jun N terminal kinase inhibitors (stroke), Phylogica; Phylomers (traumatic brain injury/stroke); Phylomers (traumatic brain injury/stroke), Phylogica

Indication

Disease Entry	ICD 11	Status	REF
Brain injury	NA07.Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

380.5

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H28N2O3
IUPAC Name: benzyl N-[[2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate
Canonical SMILES: CC(C)NC(=O)C1(CC1C(C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C23H28N2O3/c1-16(2)24-21(26)23(3)14-19(23)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)
InChIKey: ONJDWAYKGBYQHM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 56947089
TTD ID: D0Y5BR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_HUMAN	Inhibitor	[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

Brain injury

ICD Disease Classification

NA07.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Stress-activated protein kinase JNK1 (JNK1)	DTT	MAPK8	1.48E-07	1.2	2.27

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: 2773).
2	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. (Target id: 1496).