ID: ALA3287478

Max Phase: Preclinical

Molecular Formula: C17H19NO4

Molecular Weight: 301.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=Cc2nc(C)cc3cc(OCCOCCO)cc(c23)O1

Standard InChI:  InChI=1S/C17H19NO4/c1-11-7-13-9-14(21-6-5-20-4-3-19)10-16-17(13)15(18-11)8-12(2)22-16/h7-10,19H,3-6H2,1-2H3

Standard InChI Key:  ZETZLGLMUDHFMU-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: 301.34

Molecular Weight (Monoisotopic): 301.1314

AlogP: 2.68

#Rotatable Bonds: 6

Polar Surface Area: 60.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.30

CX LogP: 1.26

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: 0.26

References

1. Luesakul U, Palaga T, Krusong K, Ngamrojanavanich N, Vilaivan T, Puthong S, Muangsin N..  (2014)  Synthesis, cytotoxicity, DNA binding and topoisomerase II inhibition of cassiarin A derivatives.,  24  (13): [PMID:24835201] [10.1016/j.bmcl.2014.04.107]

Source

Source(1):

• Scientific Literature