ID: ALA2298561

Max Phase: Preclinical

Molecular Formula: C20H18N4S

Molecular Weight: 346.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)c(C)c1

Standard InChI:  InChI=1S/C20H18N4S/c1-12-4-6-17(14(3)8-12)23-20-24-21-11-16-10-15-9-13(2)5-7-18(15)22-19(16)25-20/h4-11H,1-3H3,(H,23,24)

Standard InChI Key:  FXIHSQXLYRANKZ-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: 346.46

Molecular Weight (Monoisotopic): 346.1252

AlogP: 5.07

#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: 0.46

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.06

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