(R)-2-(benzo[d][1,3]dioxol-5-yl)-N-(4-isopropylphenylsulfonyl)-2-(3-methyl-6-oxopyridazin-1(6H)-yl)acetamide

ID: ALA4435789

Chembl Id: CHEMBL4435789

PubChem CID: 155511294

Max Phase: Preclinical

Molecular Formula: C23H23N3O6S

Molecular Weight: 469.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(=O)n([C@@H](C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1

Standard InChI:  InChI=1S/C23H23N3O6S/c1-14(2)16-5-8-18(9-6-16)33(29,30)25-23(28)22(26-21(27)11-4-15(3)24-26)17-7-10-19-20(12-17)32-13-31-19/h4-12,14,22H,13H2,1-3H3,(H,25,28)/t22-/m1/s1

Standard InChI Key:  LUQZWCBOERIKEO-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4435789

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.52

Molecular Weight (Monoisotopic): 469.1308

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 116.59

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.96

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -0.93

References

1. Boss C, Bolli MH, Gatfield J..  (2016)  From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective.,  26  (15): [PMID:27321813] [10.1016/j.bmcl.2016.06.014]

Source

Source(1):

• Scientific Literature