ID: ALA168038

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S

Molecular Weight: 330.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C16H14N2O4S/c1-2-18(23(20,21)12-8-4-3-5-9-12)16-17-14-11-7-6-10-13(14)15(19)22-16/h3-11H,2H2,1H3

Standard InChI Key:  YAYWVTXWLMZFEY-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: 330.37

Molecular Weight (Monoisotopic): 330.0674

AlogP: 2.40

#Rotatable Bonds: 4

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.21

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