ID: ALA2298721

Max Phase: Preclinical

Molecular Formula: C18H13ClN4S

Molecular Weight: 352.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1Cl)S3

Standard InChI:  InChI=1S/C18H13ClN4S/c1-11-6-7-15-12(8-11)9-13-10-20-23-18(24-17(13)21-15)22-16-5-3-2-4-14(16)19/h2-10H,1H3,(H,22,23)

Standard InChI Key:  ZJJSAWDHFNEYNY-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: 352.85

Molecular Weight (Monoisotopic): 352.0549

AlogP: 5.10

#Rotatable Bonds: 1

Polar Surface Area: 49.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.32

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.23

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