ID: ALA2298574

Max Phase: Preclinical

Molecular Formula: C18H14N4S

Molecular Weight: 318.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1)S3

Standard InChI:  InChI=1S/C18H14N4S/c1-12-7-8-16-13(9-12)10-14-11-19-22-18(23-17(14)21-16)20-15-5-3-2-4-6-15/h2-11H,1H3,(H,20,22)

Standard InChI Key:  JVCMDLSZNLDZKE-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: 318.41

Molecular Weight (Monoisotopic): 318.0939

AlogP: 4.45

#Rotatable Bonds: 1

Polar Surface Area: 49.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.38

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.93

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