1-ethoxy-3-(morpholinomethyl)phenanthridin-6(5H)-one

ID: ALA5283272

Chembl Id: CHEMBL5283272

Max Phase: Preclinical

Molecular Formula: C20H22N2O3

Molecular Weight: 338.41

Names and Identifiers

Canonical SMILES:  CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3ccccc3c12

Standard InChI:  InChI=1S/C20H22N2O3/c1-2-25-18-12-14(13-22-7-9-24-10-8-22)11-17-19(18)15-5-3-4-6-16(15)20(23)21-17/h3-6,11-12H,2,7-10,13H2,1H3,(H,21,23)

Standard InChI Key:  JAOVWNRUILQMAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283272

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 338.41

Molecular Weight (Monoisotopic): 338.1630

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.44

CX LogP: 2.66

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.93

References

1. Zhao Y, Zhang LX, Jiang T, Long J, Ma ZY, Lu AP, Cheng Y, Cao DS..  (2020)  The ups and downs of Poly(ADP-ribose) Polymerase-1 inhibitors in cancer therapy-Current progress and future direction.,  203  [PMID:32717529] [10.1016/j.ejmech.2020.112570]

Source

Source(1):

• Scientific Literature