9-(3-(dimethylamino)propoxy)-11H-indeno[1,2-c]quinolin-11-one O-(3-(dimethylamino)propyl) oxime

ID: ALA5271591

Chembl Id: CHEMBL5271591

Max Phase: Preclinical

Molecular Formula: C26H32N4O2

Molecular Weight: 432.57

Names and Identifiers

Canonical SMILES:  CN(C)CCCO/N=C1\c2cc(OCCCN(C)C)ccc2-c2cnc3ccccc3c21

Standard InChI:  InChI=1S/C26H32N4O2/c1-29(2)13-7-15-31-19-11-12-20-22(17-19)26(28-32-16-8-14-30(3)4)25-21-9-5-6-10-24(21)27-18-23(20)25/h5-6,9-12,17-18H,7-8,13-16H2,1-4H3/b28-26+

Standard InChI Key:  ZSBBXDMHUNRJEH-BYCLXTJYSA-N

Alternative Forms

1. Parent:

   

   ALA5271591

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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: 432.57

Molecular Weight (Monoisotopic): 432.2525

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 50.19

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 3.65

CX LogD: -0.24

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.66

References

1. Lauria A, La Monica G, Bono A, Martorana A..  (2021)  Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.,  220  [PMID:34052677] [10.1016/j.ejmech.2021.113555]

Source

Source(1):

• Scientific Literature