ID: ALA4798677

Max Phase: Preclinical

Molecular Formula: C23H23ClFNO5S

Molecular Weight: 479.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)/C=C/c1cc(F)cc(Cl)c1

Standard InChI:  InChI=1S/C23H23ClFNO5S/c1-3-4-10-31-22(28)14-20-19-7-5-6-15(2)23(19)32(29,30)26(20)21(27)9-8-16-11-17(24)13-18(25)12-16/h5-9,11-13,20H,3-4,10,14H2,1-2H3/b9-8+

Standard InChI Key:  HYELGTYUIZGBNS-CMDGGOBGSA-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: 479.96

Molecular Weight (Monoisotopic): 479.0969

AlogP: 4.81

#Rotatable Bonds: 7

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: 11.00

CX Basic pKa:

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.78

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