Details of the Drug

General Information of Drug (ID: DMXS72J)

Drug Name

AC-710

Synonyms

CSF1R inhibitor (cancer), Ambit Biosciences; CSF1R inhibitor (cancer/autoimmune/inflammatory disease), Ambit Biosciences

Indication

Disease Entry	ICD 11	Status	REF
Autoimmune diabetes	5A10	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

562.7

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C31H42N6O4
IUPAC Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypyridine-2-carboxamide
Canonical SMILES: CCN1C(CC(CC1(C)C)OC2=CN=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C)(C)C
InChI: InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Granulocyte colony-stimulating factor receptor (G-CSF-R)	TTC70AJ	CSF3R_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Autoimmune diabetes

ICD Disease Classification

5A10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Granulocyte colony-stimulating factor receptor (G-CSF-R)	DTT	CSF3R	2.08E-08	0.36	0.96

Molecular Expression Atlas (MEA)

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: 8095).
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: 1719).