SID57263613

ID: ALA1401040

Chembl Id: CHEMBL1401040

PubChem CID: 3916178

Max Phase: Preclinical

Molecular Formula: C18H20Cl2N4O4S

Molecular Weight: 459.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1

Standard InChI:  InChI=1S/C18H20Cl2N4O4S/c1-12-5-6-13(9-15(12)29(27,28)23-7-3-2-4-8-23)22-16(25)11-24-18(26)17(20)14(19)10-21-24/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,22,25)

Standard InChI Key:  QLAXAMLCUOJCLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1401040

   2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

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: 459.36

Molecular Weight (Monoisotopic): 458.0582

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 101.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -2.61

References

1. PubChem BioAssay data set, 

2. McKinney DC, McMillan BJ, Ranaghan MJ, Moroco JA, Brousseau M, Mullin-Bernstein Z, O'Keefe M, McCarren P, Mesleh MF, Mulvaney KM, Robinson F, Singh R, Bajrami B, Wagner FF, Hilgraf R, Drysdale MJ, Campbell AJ, Skepner A, Timm DE, Porter D, Kaushik VK, Sellers WR, Ianari A..  (2021)  Discovery of a First-in-Class Inhibitor of the PRMT5-Substrate Adaptor Interaction.,  64  (15.0): [PMID:34342224] [10.1021/acs.jmedchem.1c00507]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays