ID: ALA2298564

Max Phase: Preclinical

Molecular Formula: C18H21N5OS

Molecular Weight: 355.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2nc3c(cc2c1)C=NN=C(NCCN1CCOCC1)S3

Standard InChI:  InChI=1S/C18H21N5OS/c1-13-2-3-16-14(10-13)11-15-12-20-22-18(25-17(15)21-16)19-4-5-23-6-8-24-9-7-23/h2-3,10-12H,4-9H2,1H3,(H,19,22)

Standard InChI Key:  KBANBZCIPYWWSM-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: 355.47

Molecular Weight (Monoisotopic): 355.1467

AlogP: 2.26

#Rotatable Bonds: 3

Polar Surface Area: 62.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.94

CX LogP: 2.90

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.92

Np Likeness Score: -1.35

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