ID: ALA4745205

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCNc1cccc2c1C(=O)c1nc3ccccc3c(=O)n1-2

Standard InChI:  InChI=1S/C19H18N4O2/c1-22(2)11-10-20-14-8-5-9-15-16(14)17(24)18-21-13-7-4-3-6-12(13)19(25)23(15)18/h3-9,20H,10-11H2,1-2H3

Standard InChI Key:  HOWBMJAMTGIXDS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 1.90

#Rotatable Bonds: 4

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.11

CX LogP: 2.54

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.64

References

1. Catanzaro E,Betari N,Arencibia JM,Montanari S,Sissi C,De Simone A,Vassura I,Santini A,Andrisano V,Tumiatti V,De Vivo M,Krysko DV,Rocchi MBL,Fimognari C,Milelli A.  (2020)  Targeting topoisomerase II with trypthantrin derivatives: Discovery of 7-((2-(dimethylamino)ethyl)amino)indolo[2,1-b]quinazoline-6,12-dione as an antiproliferative agent and to treat cancer.,  202  [PMID:32712536] [10.1016/j.ejmech.2020.112504]

Source

Source(1):

• Scientific Literature