ID: ALA5197881

Max Phase: Preclinical

Molecular Formula: C14H15BrN2O

Molecular Weight: 307.19

Representations

Canonical SMILES:  Oc1c(CN2CCCC2)cc(Br)c2cccnc12

Standard InChI:  InChI=1S/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2

Standard InChI Key:  FPVYUXXOQJWEAY-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: 307.19

Molecular Weight (Monoisotopic): 306.0368

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 36.36

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.25

CX Basic pKa: 8.73

CX LogP: 1.92

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -0.80

References

1. Pape VFS, Palkó R, Tóth S, Szabó MJ, Sessler J, Dormán G, Enyedy ÉA, Soós T, Szatmári I, Szakács G..  (2022)  Structure-Activity Relationships of 8-Hydroxyquinoline-Derived Mannich Bases with Tertiary Amines Targeting Multidrug-Resistant Cancer.,  65  (11.0): [PMID:35613553] [10.1021/acs.jmedchem.2c00076]

Source

Source(1):

• Scientific Literature