2,3-dimethoxy-[1,3]dioxolo[4',5':4,5]benzo[1,2-i]phenanthridine

ID: ALA5194864

PubChem CID: 9905678

Max Phase: Preclinical

Molecular Formula: C20H15NO4

Molecular Weight: 333.34

Names and Identifiers

Canonical SMILES:  COc1cc2ncc3c4cc5c(cc4ccc3c2cc1OC)OCO5

Standard InChI:  InChI=1S/C20H15NO4/c1-22-17-7-14-12-4-3-11-5-19-20(25-10-24-19)6-13(11)15(12)9-21-16(14)8-18(17)23-2/h3-9H,10H2,1-2H3

Standard InChI Key:  CTDGQNSCNVWLDW-UHFFFAOYSA-N

Molfile:  

 
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   -3.1299   -1.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5194864

   2,3-Methylenedioxy-8,9-dimethoxybenzo[i]phenanthridine

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: 333.34

Molecular Weight (Monoisotopic): 333.1001

AlogP: 4.29

#Rotatable Bonds: 2

Polar Surface Area: 49.81

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.27

CX LogP: 3.42

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: 0.10

References

1. Talukdar A, Kundu B, Sarkar D, Goon S, Mondal MA..  (2022)  Topoisomerase I inhibitors: Challenges, progress and the road ahead.,  236  [PMID:35413618] [10.1016/j.ejmech.2022.114304]

Source

Source(1):

• Scientific Literature