ID: ALA4792710

Max Phase: Preclinical

Molecular Formula: C23H24F3NO5S

Molecular Weight: 483.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOC(=O)CC1c2cc(C)cc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C23H24F3NO5S/c1-4-5-10-32-20(28)13-19-18-12-14(2)11-15(3)21(18)33(30,31)27(19)22(29)16-6-8-17(9-7-16)23(24,25)26/h6-9,11-12,19H,4-5,10,13H2,1-3H3

Standard InChI Key:  OEZVKLHHUVAVOP-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: 483.51

Molecular Weight (Monoisotopic): 483.1327

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.09

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.79

References

1. Ma Y,Li X,Pei Y,Ye J,Wei X,Yang J,Si G,Tian J,Dong Y,Liu G.  (2020)  Identification of benzofused five-membered sultams, potent dual NOD1/NOD2 antagonists in vitro and in vivo.,  204  [PMID:32731185] [10.1016/j.ejmech.2020.112575]

Source

Source(1):

• Scientific Literature