ID: ALA2207694

Max Phase: Preclinical

Molecular Formula: C23H30N2O8

Molecular Weight: 462.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O

Standard InChI:  InChI=1S/C23H30N2O8/c1-22(2,3)33-21(31)25-7-5-6-24-12-8-13(26)16-17(19(12)29)18(28)11-9-23(4,32)10-14(27)15(11)20(16)30/h8,14,24,27-28,30,32H,5-7,9-10H2,1-4H3,(H,25,31)/t14-,23-/m0/s1

Standard InChI Key:  IVVRNHAFXSTVQI-PSLXWICFSA-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: 462.50

Molecular Weight (Monoisotopic): 462.2002

AlogP: 1.60

#Rotatable Bonds: 5

Polar Surface Area: 165.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa:

CX LogP: 1.26

CX LogD: 1.24

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 1.35

References

1. Choomuenwai V, Andrews KT, Davis RA..  (2012)  Synthesis and antimalarial evaluation of a screening library based on a tetrahydroanthraquinone natural product scaffold.,  20  (24): [PMID:23117170] [10.1016/j.bmc.2012.09.052]

Source

Source(1):

• Scientific Literature