4-Methoxy-indan-1-ylamine

ID: ALA146455

Cas Number: 52372-96-0

PubChem CID: 3016741

Max Phase: Preclinical

Molecular Formula: C10H13NO

Molecular Weight: 163.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1CCC2N

Standard InChI:  InChI=1S/C10H13NO/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4,9H,5-6,11H2,1H3

Standard InChI Key:  JMXMRMSUOHVHOF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    6.7417   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -5.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  3  1  0
  7  4  1  0
  8  5  1  0
  9  2  2  0
 10 11  2  0
 11  5  1  0
 12  8  1  0
  4  6  1  0
 10  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA146455

   4-methoxy-2,3-dihydro-1H-inden-1-amine

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: 163.22

Molecular Weight (Monoisotopic): 163.0997

AlogP: 1.64

#Rotatable Bonds: 1

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.47

CX LogP: 1.49

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: 0.50

References

1. McFarland JW, Gans DJ..  (1986)  On the significance of clusters in the graphical display of structure-activity data.,  29  (4): [PMID:3959029] [10.1021/jm00154a014]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(3):

• Scientific Literature
• Gates Library compound collection
• CO-ADD antimicrobial screening data