ID: ALA4798678

Max Phase: Preclinical

Molecular Formula: C23H24F3NO7S

Molecular Weight: 515.51

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H24F3NO7S/c1-4-5-10-34-20(28)13-18-17-11-16(32-2)12-19(33-3)21(17)35(30,31)27(18)22(29)14-6-8-15(9-7-14)23(24,25)26/h6-9,11-12,18H,4-5,10,13H2,1-3H3

Standard InChI Key:  FNNKVLYGGSXHFR-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: 515.51

Molecular Weight (Monoisotopic): 515.1226

AlogP: 4.34

#Rotatable Bonds: 8

Polar Surface Area: 99.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.60

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.65

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