ID: ALA167523

Max Phase: Preclinical

Molecular Formula: C16H15N5O4S

Molecular Weight: 373.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H15N5O4S/c1-21(16-20-13-5-3-2-4-12(13)14(22)25-16)26(23,24)11-8-6-10(7-9-11)19-15(17)18/h2-9H,1H3,(H4,17,18,19)

Standard InChI Key:  CXVHJHDEEDDKLG-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: 373.39

Molecular Weight (Monoisotopic): 373.0845

AlogP: 1.32

#Rotatable Bonds: 4

Polar Surface Area: 142.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.45

CX LogP: 1.96

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.06

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