2-amino-4H-chromene-3-carbonitrile

ID: ALA5279507

Max Phase: Preclinical

Molecular Formula: C10H8N2O

Molecular Weight: 172.19

Names and Identifiers

Canonical SMILES:  N#CC1=Cc2ccccc2OC1N

Standard InChI:  InChI=1S/C10H8N2O/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5,10H,12H2

Standard InChI Key:  PWEBELMPFUFHBO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7158   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -1.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279507

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 172.19

Molecular Weight (Monoisotopic): 172.0637

AlogP: 1.27

#Rotatable Bonds: ┄

Polar Surface Area: 59.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.39

CX LogP: 1.37

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.64

Np Likeness Score: 0.12

References

1. Sardar A, Ansari A, Gupta S, Sinha S, Pandey S, Rai D, Kumar M, Bhatta RS, Trivedi R, Sashidhara KV..  (2022)  Design, synthesis and biological evaluation of new quinazolinone-benzopyran-indole hybrid compounds promoting osteogenesis through BMP2 upregulation.,  244  [PMID:36219902] [10.1016/j.ejmech.2022.114813]

Source

Source(1):

• Scientific Literature