Details of the Drug

General Information of Drug (ID: DM3XT5V)

Drug Name

APD371

Synonyms

Olorinab; UNII-581F7DFA9B; 581F7DFA9B; Olorinab [USAN]; SCHEMBL11995430; 1268881-20-4; (4aS,5aS)-N-((2S)-1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-2-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide; 1H-Cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide, 4,4a,5,5a-tetrahydro-N-((1S)-1-(hydroxymethyl)-2,2-dimethylpropyl)-1-(4-oxido-2-pyrazinyl)-, (4aS,5aS)-; (1aS,5aS)-2-(4-Oxy-pyrazin-2-yl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa(a)pentalene-4-carboxylic aci

Indication

Disease Entry	ICD 11	Status	REF
Crohn disease	DD70	Phase 2	[1]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

357.4

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H23N5O3
IUPAC Name: (2S,4S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
Canonical SMILES: CC(C)(C)[C@@H](CO)NC(=O)C1=NN(C2=C1C[C@H]3[C@@H]2C3)C4=NC=C[N+](=C4)[O-]
InChI: InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1
InChIKey: ACSQLTBPYZSGBA-GMXVVIOVSA-N