10-(4-(3-methoxyphenyl)piperazine-1-carbonyl)acridin-9(10H)-one

ID: ALA4793009

Chembl Id: CHEMBL4793009

PubChem CID: 162672171

Max Phase: Preclinical

Molecular Formula: C25H23N3O3

Molecular Weight: 413.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(N2CCN(C(=O)n3c4ccccc4c(=O)c4ccccc43)CC2)c1

Standard InChI:  InChI=1S/C25H23N3O3/c1-31-19-8-6-7-18(17-19)26-13-15-27(16-14-26)25(30)28-22-11-4-2-9-20(22)24(29)21-10-3-5-12-23(21)28/h2-12,17H,13-16H2,1H3

Standard InChI Key:  IIPIPSBNWYQWLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793009

   ---

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

Calculated Properties

Molecular Weight: 413.48

Molecular Weight (Monoisotopic): 413.1739

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 54.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.38

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.79

References

1. Waltemate J,Ivanov I,Ghasemi JB,Aghaee E,Daniliuc CG,Müller K,Prinz H.  (2021)  10-(4-Phenylpiperazine-1-carbonyl)acridin-9(10H)-ones and related compounds: Synthesis, antiproliferative activity and inhibition of tubulin polymerization.,  32  [PMID:33212157] [10.1016/j.bmcl.2020.127687]

Source

Source(1):

• Scientific Literature