ID: ALA5199607

Max Phase: Preclinical

Molecular Formula: C14H15BrN2O2

Molecular Weight: 323.19

Representations

Canonical SMILES:  Oc1c(CN2CCOCC2)cc(Br)c2cccnc12

Standard InChI:  InChI=1S/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2

Standard InChI Key:  STXBBDMWKRQJOH-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: 323.19

Molecular Weight (Monoisotopic): 322.0317

AlogP: 2.54

#Rotatable Bonds: 2

Polar Surface Area: 45.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.67

CX Basic pKa: 6.04

CX LogP: 2.17

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.02

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