Acridin-1-ylamine

ID: ALA146525

Chembl Id: CHEMBL146525

Cas Number: 578-06-3

PubChem CID: 11352

Max Phase: Preclinical

Molecular Formula: C13H10N2

Molecular Weight: 194.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Acridin-1-ylamine | 1-Acridinamine|1-Aminoacridine|acridin-1-amine|Acridinamine|578-06-3|ACRIDINE, 1-AMINO-|Acridin-1-ylamine|MLS000521341|LB79BVP4V6|SMR000131749|NSC-170666|1-Aminoakridin [Czech]|1-Aminoakridin|4-Aminoacridine (European)|CCRIS 2105|NSC 170666|aminoacridin|BRN 0141124|27254-80-4|1-Amino-acridin|Opera_ID_786|UNII-LB79BVP4V6|5-22-11-00004 (Beilstein Handbook Reference)|cid_11352|SCHEMBL167452|CHEMBL146525|BDBM48247|WLN: T C666 BNJ GZ|DTXSID40870623|LOMMDWBTANPFEJ-UHFFFAOYSA-N|HMS2Show More⌵

Canonical SMILES:  Nc1cccc2nc3ccccc3cc12

Standard InChI:  InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2

Standard InChI Key:  LOMMDWBTANPFEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA146525

   1-Aminoacridine

Molecule Features

Natural Product: Yes

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: 194.24

Molecular Weight (Monoisotopic): 194.0844

AlogP: 2.97

#Rotatable Bonds: ┄

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.96

CX LogP: 2.68

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.44

Np Likeness Score: -0.47

References

1. Albert A..  (1982)  Fourth Smissman Award Address. The long search for valid structure-action relationships in drugs.,  25  (1): [PMID:6979630] [10.1021/jm00343a600]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays