ID: ALA3287479

Max Phase: Preclinical

Molecular Formula: C17H20N2O2

Molecular Weight: 284.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H20N2O2/c1-11-7-13-9-14(20-6-5-19(3)4)10-16-17(13)15(18-11)8-12(2)21-16/h7-10H,5-6H2,1-4H3

Standard InChI Key:  KITBZMLJJVZLSN-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: 284.36

Molecular Weight (Monoisotopic): 284.1525

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 34.59

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.71

CX LogP: 2.02

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.03

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