ID: ALA2298572

Max Phase: Preclinical

Molecular Formula: C19H16N4OS

Molecular Weight: 348.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1C)S3

Standard InChI:  InChI=1S/C19H16N4OS/c1-12-5-3-4-6-16(12)22-19-23-20-11-14-9-13-10-15(24-2)7-8-17(13)21-18(14)25-19/h3-11H,1-2H3,(H,22,23)

Standard InChI Key:  BZRNAJVERYTNRW-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: 348.43

Molecular Weight (Monoisotopic): 348.1045

AlogP: 4.46

#Rotatable Bonds: 2

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.37

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.96

References

1. Raza HM, Rizvi N, Siddiqui HL, Javaid A, Iqbal M.  (2013)  Synthesis and biological evaluation of new [1,3,4]thiadiazepino[7,6-b]quinolin-2-amines as potent anti-microbial agents,  22  (8): [10.1007/s00044-012-0389-z]

Source

Source(1):

• Scientific Literature