SID24835364

ID: ALA1304402

Chembl Id: CHEMBL1304402

PubChem CID: 3515733

Max Phase: Preclinical

Molecular Formula: C20H21ClN4O

Molecular Weight: 368.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1

Standard InChI:  InChI=1S/C20H21ClN4O/c1-24-9-11-25(12-10-24)19(17-6-2-3-7-22-17)15-13-16(21)14-5-4-8-23-18(14)20(15)26/h2-8,13,19,26H,9-12H2,1H3

Standard InChI Key:  ZYJAQXOCWRKZDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1304402

   5-Chloro-7-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 368.87

Molecular Weight (Monoisotopic): 368.1404

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 52.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa: 7.02

CX LogP: 2.43

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays