ID: ALA4162929

Max Phase: Preclinical

Molecular Formula: C27H26N2O4

Molecular Weight: 442.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C27H26N2O4/c1-16-13-20-21(14-17(16)2)26-22(24(31)23(20)30)18(3)25(33-26)27(32)29-11-9-28(10-12-29)15-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3

Standard InChI Key:  LUCVOLYBWQUGEI-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: 442.52

Molecular Weight (Monoisotopic): 442.1893

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 70.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.13

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.54

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