ID: ALA354991

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S2

Molecular Weight: 362.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)s2)cc1

Standard InChI:  InChI=1S/C16H14N2O4S2/c1-18(24(20,21)12-9-7-11(22-2)8-10-12)16-17-14-6-4-3-5-13(14)15(19)23-16/h3-10H,1-2H3

Standard InChI Key:  ORHJMGZVOKXUHH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 362.43

Molecular Weight (Monoisotopic): 362.0395

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.42

References

1. Plummer JS, Cai C, Hays SJ, Gilmore JL, Emmerling MR, Michael W, Narasimhan LS, Watson MD, Wang K, Nath R, Evans LM, Jaen JC..  (1999)  Benzenesulfonamide derivatives of 2-substituted 4H-3,1-benzoxazin-4-ones and benzthiazin-4-ones as inhibitors of complement C1r protease.,  9  (6): [PMID:10206542] [10.1016/s0960-894x(99)00095-5]

Source

Source(1):

• Scientific Literature