Details of the Drug

General Information of Drug (ID: DMMTPK3)

Drug Name

135PAM1

Synonyms

135PAM1; GTPL8343; 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

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)

604.4

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C27H21Cl2F6N3O2
IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
Canonical SMILES: COC1=CC2=C(C=C1)NC=C2CCN(CC3=CC(=C(C=C3)Cl)Cl)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C27H21Cl2F6N3O2/c1-40-20-3-5-24-21(12-20)16(13-36-24)6-7-38(14-15-2-4-22(28)23(29)8-15)25(39)37-19-10-17(26(30,31)32)9-18(11-19)27(33,34)35/h2-5,8-13,36H,6-7,14H2,1H3,(H,37,39)
InChIKey: FAXDMTURZKFXIY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Relaxin-3 receptor 1 (RXFP3)	TT64ZVP	RL3R1_HUMAN	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 8343).
2	In vitro pharmacological characterization of RXFP3 allosterism: an example of probe dependency. PLoS One. 2012;7(2):e30792.