7-Chloro-10-[4-(2,2,6,6-tetramethyl-1-piperidinyloxy)-amino]-2-methoxypyrido[3,2-b]quinoline

ID: ALA3273626

Chembl Id: CHEMBL3273626

Cas Number: 59668-68-7

PubChem CID: 151578

Max Phase: Preclinical

Molecular Formula: C22H26ClN4O2

Molecular Weight: 413.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2n1

Standard InChI:  InChI=1S/C22H26ClN4O2/c1-21(2)11-14(12-22(3,4)27(21)28)24-19-15-7-6-13(23)10-17(15)25-16-8-9-18(29-5)26-20(16)19/h6-10,14H,11-12H2,1-5H3,(H,24,25)

Standard InChI Key:  YJUNHVRYDKSMSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273626

   1-Piperidinyloxy, 4-((7-chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,2,6,6-tetramethyl-

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: 413.93

Molecular Weight (Monoisotopic): 413.1744

AlogP: 5.22

#Rotatable Bonds: 3

Polar Surface Area: 70.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 3.93

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.65

References

1. Sinha BK, Cysyk RL, Millar DB, Chignell CF..  (1976)  Synthesis and biological properties of some spin-labeled 9-aminoacridines.,  19  (8): [PMID:184284] [10.1021/jm00230a002]

Source

Source(1):

• Scientific Literature