ID: ALA3752540

Max Phase: Preclinical

Molecular Formula: C32H26N2O7

Molecular Weight: 550.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(=O)c3c(O)cc4c(c3n(C)c2c1C1(O)C(=O)c2cc(C)cc3ccc(=O)n1c23)C=CC(C)(C)O4

Standard InChI:  InChI=1S/C32H26N2O7/c1-15-12-16-6-9-23(36)34-26(16)19(13-15)30(38)32(34,39)25-21(40-5)8-7-18-28(25)33(4)27-17-10-11-31(2,3)41-22(17)14-20(35)24(27)29(18)37/h6-14,35,39H,1-5H3

Standard InChI Key:  XLPUBLKUJHSITH-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: 550.57

Molecular Weight (Monoisotopic): 550.1740

AlogP: 4.10

#Rotatable Bonds: 2

Polar Surface Area: 119.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.93

CX Basic pKa:

CX LogP: 5.37

CX LogD: 5.36

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: 1.31

References

1. Fomani M, Ngeufa Happi E, Nouga Bisoue A, Ndom JC, Kamdem Waffo AF, Sewald N, Wansi JD..  (2016)  Oxidative burst inhibition, cytotoxicity and antibacterial acriquinoline alkaloids from Citrus reticulate (Blanco).,  26  (2): [PMID:26711890] [10.1016/j.bmcl.2015.12.028]

Source

Source(1):

• Scientific Literature