ID: ALA4793354

Max Phase: Preclinical

Molecular Formula: C22H21F4NO5S

Molecular Weight: 487.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOC(=O)CC1c2c(F)ccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H21F4NO5S/c1-3-4-11-32-18(28)12-17-19-16(23)10-5-13(2)20(19)33(30,31)27(17)21(29)14-6-8-15(9-7-14)22(24,25)26/h5-10,17H,3-4,11-12H2,1-2H3

Standard InChI Key:  ABRCZEXOAMUOAP-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: 487.47

Molecular Weight (Monoisotopic): 487.1077

AlogP: 4.77

#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: 10.25

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.99

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