ID: ALA2337569

Max Phase: Preclinical

Molecular Formula: C36H32N2O14

Molecular Weight: 716.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCN(C)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12

Standard InChI:  InChI=1S/C36H32N2O14/c1-37(13-17-21(41)11-25(45)27-29(47)31(49)33(51-35(17)27)15-3-5-19(39)23(43)9-15)7-8-38(2)14-18-22(42)12-26(46)28-30(48)32(50)34(52-36(18)28)16-4-6-20(40)24(44)10-16/h3-6,9-12,39-46,49-50H,7-8,13-14H2,1-2H3

Standard InChI Key:  OEXOZMUYVMRYTG-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: 716.65

Molecular Weight (Monoisotopic): 716.1854

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 269.20

Molecular Species: ACID

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.80

CX Basic pKa: 6.97

CX LogP: 2.60

CX LogD: 0.69

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: 0.50

References

1. Joshi D, Field J, Murphy J, Abdelrahim M, Schönherr H, Sparrow JR, Ellestad G, Nakanishi K, Zask A..  (2013)  Synthesis of antioxidants for prevention of age-related macular degeneration.,  76  (3): [PMID:23346866] [10.1021/np300769c]

Source

Source(1):

• Scientific Literature