3-(quinolin-4-ylamino)-N-(4-(quinolin-4-ylamino)phenyl)benzamide

ID: ALA5285340

Chembl Id: CHEMBL5285340

Max Phase: Preclinical

Molecular Formula: C31H23N5O

Molecular Weight: 481.56

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1cccc(Nc2ccnc3ccccc23)c1

Standard InChI:  InChI=1S/C31H23N5O/c37-31(21-6-5-7-24(20-21)35-30-17-19-33-28-11-4-2-9-26(28)30)36-23-14-12-22(13-15-23)34-29-16-18-32-27-10-3-1-8-25(27)29/h1-20H,(H,32,34)(H,33,35)(H,36,37)

Standard InChI Key:  KETRMLXBWIXLFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285340

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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: 481.56

Molecular Weight (Monoisotopic): 481.1903

AlogP: 7.52

#Rotatable Bonds: 6

Polar Surface Area: 78.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.61

CX LogP: 6.26

CX LogD: 5.78

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.97

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