ID: ALA4851891

Max Phase: Preclinical

Molecular Formula: C24H20N4O3

Molecular Weight: 412.45

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccccc1O

Standard InChI:  InChI=1S/C24H20N4O3/c29-22-13-7-4-10-18(22)15-25-27-23(30)16-28-21-12-6-5-11-19(21)26-20(24(28)31)14-17-8-2-1-3-9-17/h1-13,15,29H,14,16H2,(H,27,30)/b25-15+

Standard InChI Key:  IVFYJUSWXKVKCL-MFKUBSTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.45

Molecular Weight (Monoisotopic): 412.1535

AlogP: 2.84

#Rotatable Bonds: 6

Polar Surface Area: 96.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 1.29

CX LogP: 3.43

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.31

References

1. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A..  (2021)  Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation.,  222  [PMID:34116327] [10.1016/j.ejmech.2021.113558]

Source

Source(1):

• Scientific Literature