ID: ALA4594128

Max Phase: Preclinical

Molecular Formula: C16H12BrN3O4S

Molecular Weight: 422.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)S/C(=C\c2cc(OCc3cncnc3)c(O)cc2Br)C1=O

Standard InChI:  InChI=1S/C16H12BrN3O4S/c1-20-15(22)14(25-16(20)23)3-10-2-13(12(21)4-11(10)17)24-7-9-5-18-8-19-6-9/h2-6,8,21H,7H2,1H3/b14-3-

Standard InChI Key:  FNFXJIIOHZSPMF-BNNQUZSASA-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: 422.26

Molecular Weight (Monoisotopic): 420.9732

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 92.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.15

CX Basic pKa: 1.17

CX LogP: 2.18

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.02

References

1.  (2017)  cGAS ANTAGONIST COMPOUNDS, 

Source

Source(1):

• Patent Bioactivity Data