N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-fluoroaniline

ID: ALA4763451

Cas Number: 202599-73-3

PubChem CID: 2796595

Max Phase: Preclinical

Molecular Formula: C14H12FNO2

Molecular Weight: 245.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(NCc2ccc3c(c2)OCO3)cc1

Standard InChI:  InChI=1S/C14H12FNO2/c15-11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)18-9-17-13/h1-7,16H,8-9H2

Standard InChI Key:  UJLOFZRCJRQALK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   21.7461   -7.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4558   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4529   -6.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7443   -6.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1641   -7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8712   -7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5795   -7.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5762   -8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2837   -9.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9917   -8.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9878   -7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2797   -7.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0381   -7.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0393   -6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2631   -6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7821   -6.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2611   -7.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7007   -9.0123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 14  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 10 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763451

   N-(2H-1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.25

Molecular Weight (Monoisotopic): 245.0852

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.00

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.11

References

1. Tian W,Guo J,Zhang Q,Fang S,Zhou R,Hu J,Wang M,Zhang Y,Guo JM,Chen Z,Zhu J,Zheng C.  (2021)  The discovery of novel small molecule allosteric activators of aldehyde dehydrogenase 2.,  212  [PMID:33383258] [10.1016/j.ejmech.2020.113119]

Source

Source(1):

• Scientific Literature