ID: ALA4787527

Max Phase: Preclinical

Molecular Formula: C30H31N3O4S

Molecular Weight: 529.66

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2c(=O)c(CN(C)CCN(C)Cc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)coc2c1

Standard InChI:  InChI=1S/C30H31N3O4S/c1-22-13-14-27-29(17-22)37-21-24(30(27)34)19-32(3)16-15-31(2)18-23-20-33(28-12-8-7-11-26(23)28)38(35,36)25-9-5-4-6-10-25/h4-14,17,20-21H,15-16,18-19H2,1-3H3

Standard InChI Key:  DYIJXUWYXCIIAZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 529.66

Molecular Weight (Monoisotopic): 529.2035

AlogP: 4.86

#Rotatable Bonds: 9

Polar Surface Area: 75.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.46

CX LogP: 4.78

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.85

References

1. Rinotas V,Papakyriakou A,Violitzi F,Papaneophytou C,Ouzouni MD,Alexiou P,Strongilos A,Couladouros E,Kontopidis G,Eliopoulos E,Douni E.  (2020)  Discovery of Small-Molecule Inhibitors of Receptor Activator of Nuclear Factor-κB Ligand with a Superior Therapeutic Index.,  63  (20.0): [PMID:32955874] [10.1021/acs.jmedchem.0c01316]

Source

Source(1):

• Scientific Literature