ID: ALA4294756

Max Phase: Preclinical

Molecular Formula: C16H16N6O2S

Molecular Weight: 356.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCCSc1nnc2c3nncn3c3ccccc3n12

Standard InChI:  InChI=1S/C16H16N6O2S/c1-2-24-13(23)8-5-9-25-16-20-19-15-14-18-17-10-21(14)11-6-3-4-7-12(11)22(15)16/h3-4,6-7,10H,2,5,8-9H2,1H3

Standard InChI Key:  DOXAVDDQGHXJAP-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: 356.41

Molecular Weight (Monoisotopic): 356.1055

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 86.68

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.01

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: -1.82

References

1. Ibrahim MK, Taghour MS, Metwaly AM, Belal A, Mehany ABM, Elhendawy MA, Radwan MM, Yassin AM, El-Deeb NM, Hafez EE, ElSohly MA, Eissa IH..  (2018)  Design, synthesis, molecular modeling and anti-proliferative evaluation of novel quinoxaline derivatives as potential DNA intercalators and topoisomerase II inhibitors.,  155  [PMID:29885574] [10.1016/j.ejmech.2018.06.004]

Source

Source(1):

• Scientific Literature