ID: ALA4171658

Max Phase: Preclinical

Molecular Formula: C27H28N2O4

Molecular Weight: 444.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CNc3ccc(CN4CCOCC4)cc3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C27H28N2O4/c1-16-12-21-22(13-17(16)2)27-24(26(31)25(21)30)18(3)23(33-27)14-28-20-6-4-19(5-7-20)15-29-8-10-32-11-9-29/h4-7,12-13,28H,8-11,14-15H2,1-3H3

Standard InChI Key:  RUEULZNGJZLPLJ-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: 444.53

Molecular Weight (Monoisotopic): 444.2049

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 4.36

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -0.50

References

1. Zhang X, Bian J, Li X, Wu X, Dong Y, You Q..  (2017)  2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer.,  138  [PMID:28710963] [10.1016/j.ejmech.2017.06.028]

Source

Source(1):

• Scientific Literature