ID: ALA5276042

Max Phase: Preclinical

Molecular Formula: C27H21N5O

Molecular Weight: 431.50

Representations

Canonical SMILES:  O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(Nc2ccncc2)cc1

Standard InChI:  InChI=1S/C27H21N5O/c33-27(19-5-7-20(8-6-19)30-23-13-16-28-17-14-23)32-22-11-9-21(10-12-22)31-26-15-18-29-25-4-2-1-3-24(25)26/h1-18H,(H,28,30)(H,29,31)(H,32,33)

Standard InChI Key:  BIOWHBFPQZDGRB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 431.50

Molecular Weight (Monoisotopic): 431.1746

AlogP: 6.37

#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: 8.06

CX LogP: 4.88

CX LogD: 4.11

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.09

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