3-(9-Acridinylaminomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy

ID: ALA3273270

Chembl Id: CHEMBL3273270

Cas Number: 59668-65-4

PubChem CID: 151598

Max Phase: Preclinical

Molecular Formula: C22H26N3O

Molecular Weight: 348.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(CNc2c3ccccc3nc3ccccc23)C(C)(C)N1[O]

Standard InChI:  InChI=1S/C22H26N3O/c1-21(2)13-15(22(3,4)25(21)26)14-23-20-16-9-5-7-11-18(16)24-19-12-8-6-10-17(19)20/h5-12,15H,13-14H2,1-4H3,(H,23,24)

Standard InChI Key:  JBGLFPGKJMQLTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273270

   3-((9-(Acridinylamino)propyl)amino)-2,2,6,6-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: 348.47

Molecular Weight (Monoisotopic): 348.2076

AlogP: 5.02

#Rotatable Bonds: 3

Polar Surface Area: 48.06

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 3.78

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -0.04

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