ID: ALA4795977

Max Phase: Preclinical

Molecular Formula: C22H22F3NO5S

Molecular Weight: 469.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H22F3NO5S/c1-3-4-12-31-19(27)13-18-17-7-5-6-14(2)20(17)32(29,30)26(18)21(28)15-8-10-16(11-9-15)22(23,24)25/h5-11,18H,3-4,12-13H2,1-2H3

Standard InChI Key:  GJUXOVFMOHVUJB-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: 469.48

Molecular Weight (Monoisotopic): 469.1171

AlogP: 4.63

#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: 10.98

CX Basic pKa:

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.86

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