ID: ALA4159390

Max Phase: Preclinical

Molecular Formula: C25H23ClFN3O4S

Molecular Weight: 515.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1

Standard InChI: InChI=1S/C25H23ClFN3O4S/c26-19-7-8-23(22(11-19)25(34)30-28-12-16-3-2-6-20(27)10-16)29-24(33)18-5-1-4-17(9-18)14-35-15-21(32)13-31/h1-12,21,31-32H,13-15H2,(H,29,33)(H,30,34)/b28-12+

Standard InChI Key: ZCHMHZZYJDWHDR-KVSWJAHQSA-N

Associated Targets(Human)

Sodium-dependent phosphate transport protein 2A 35 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium-dependent phosphate transport protein 2B 105 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium-dependent phosphate transport protein 2C 12 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium-dependent phosphate transporter 1 12 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium-dependent phosphate transporter 2 12 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 82097 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 515.99	Molecular Weight (Monoisotopic): 515.1082	AlogP: 4.08	#Rotatable Bonds: 10
Polar Surface Area: 111.02	Molecular Species: NEUTRAL	HBA: 6	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.84	CX Basic pKa: 0.66	CX LogP: 4.74	CX LogD: 4.74
Aromatic Rings: 3	Heavy Atoms: 35	QED Weighted: 0.24	Np Likeness Score: -1.78

References

1. Filipski KJ, Sammons MF, Bhattacharya SK, Panteleev J, Brown JA, Loria PM, Boehm M, Smith AC, Shavnya A, Conn EL, Song K, Weng Y, Facemire C, Jüppner H, Clerin V.. (2018) Discovery of Orally Bioavailable Selective Inhibitors of the Sodium-Phosphate Cotransporter NaPi2a (SLC34A1)., 9 (5): [PMID:29795756] [10.1021/acsmedchemlett.8b00013]