ID: ALA2298570

Max Phase: Preclinical

Molecular Formula: C18H13ClN4OS

Molecular Weight: 368.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc3c(cc2c1)C=NN=C(Nc1cccc(Cl)c1)S3

Standard InChI:  InChI=1S/C18H13ClN4OS/c1-24-15-5-6-16-11(8-15)7-12-10-20-23-18(25-17(12)22-16)21-14-4-2-3-13(19)9-14/h2-10H,1H3,(H,21,23)

Standard InChI Key:  IYUUAHXMBMGEBE-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: 368.85

Molecular Weight (Monoisotopic): 368.0499

AlogP: 4.80

#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: 0.31

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.10

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