(2Z,4Z)-N-(4-Fuorophenyl)-8-methoxy-[1,3,4]thiadiazepino[7,6-b]quinolin-2-amine

ID: ALA2298568

Chembl Id: CHEMBL2298568

PubChem CID: 136240074

Max Phase: Preclinical

Molecular Formula: C18H13FN4OS

Molecular Weight: 352.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(F)cc1)S3

Standard InChI:  InChI=1S/C18H13FN4OS/c1-24-15-6-7-16-11(9-15)8-12-10-20-23-18(25-17(12)22-16)21-14-4-2-13(19)3-5-14/h2-10H,1H3,(H,21,23)

Standard InChI Key:  QURHTZRLFFSFSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2298568

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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

Calculated Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.0794

AlogP: 4.29

#Rotatable Bonds: 2

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.35

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.07

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