Details of the Drug

General Information of Drug (ID: DMIWMZY)

Drug Name

LP-403812

Synonyms

LP 403812; LP403812

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): 0

Molecular Weight (mw)

494.7

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H34N6O2S
IUPAC Name: N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
Canonical SMILES: CC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)C(=NN3C(C)(C)C)C(=O)N4CCC[C@H]4CN5CCCC5
InChI: InChI=1S/C26H34N6O2S/c1-17-9-11-18(12-10-17)23(33)28-25-27-22-21(35-25)20(29-32(22)26(2,3)4)24(34)31-15-7-8-19(31)16-30-13-5-6-14-30/h9-12,19H,5-8,13-16H2,1-4H3,(H,27,28,33)/t19-/m0/s1
InChIKey: GJBQMIZKUFMWPV-IBGZPJMESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium-dependent proline transporter (SLC6A7)	TT9LGO5	SC6A7_HUMAN	Inhibitor	[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: 4576).
2	Discovery and characterization of potent small molecule inhibitors of the high affinity proline transporter. Neurosci Lett. 2009 Feb 27;451(3):212-6.