N-(4-chloro-2-(2-(3-fluorobenzylidene)hydrazinecarbonyl)phenyl)-3-((2,3-dihydroxypropylthio)methyl)benzamide

ID: ALA4159390

Chembl Id: CHEMBL4159390

PubChem CID: 23107452

Max Phase: Preclinical

Molecular Formula: C25H23ClFN3O4S

Molecular Weight: 515.99

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4159390

   5-chloro-2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide

Molecule Features

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

Calculated 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]

Source

Source(1):

• Scientific Literature