3-(6-Chloro-2-methoxy-9-acridinylaminomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy

ID: ALA3273627

Chembl Id: CHEMBL3273627

Cas Number: 59668-67-6

PubChem CID: 151577

Max Phase: Preclinical

Molecular Formula: C23H27ClN3O2

Molecular Weight: 412.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NCC3CC(C)(C)N([O])C3(C)C)c2c1

Standard InChI:  InChI=1S/C23H27ClN3O2/c1-22(2)12-14(23(3,4)27(22)28)13-25-21-17-8-6-15(24)10-20(17)26-19-9-7-16(29-5)11-18(19)21/h6-11,14H,12-13H2,1-5H3,(H,25,26)

Standard InChI Key:  NWIXXGKQWVJRCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273627

   3-(((6-Chloro-2-methoxy-9-acridinyl)amino)methyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy

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: 412.94

Molecular Weight (Monoisotopic): 412.1792

AlogP: 5.69

#Rotatable Bonds: 4

Polar Surface Area: 57.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 4.22

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.34

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