ID: ALA355466

Max Phase: Preclinical

Molecular Formula: C15H13N3O4S

Molecular Weight: 331.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C15H13N3O4S/c1-18(23(20,21)11-8-6-10(16)7-9-11)15-17-13-5-3-2-4-12(13)14(19)22-15/h2-9H,16H2,1H3

Standard InChI Key:  WEAAAYXKFUNRQD-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: 331.35

Molecular Weight (Monoisotopic): 331.0627

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 106.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.01

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.00

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