N-(4-aminophenyl)-6-methyl-2-oxo-chromene-3-carboxamide

ID: ALA4743471

PubChem CID: 162645692

Max Phase: Preclinical

Molecular Formula: C17H14N2O3

Molecular Weight: 294.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2oc(=O)c(C(=O)Nc3ccc(N)cc3)cc2c1

Standard InChI:  InChI=1S/C17H14N2O3/c1-10-2-7-15-11(8-10)9-14(17(21)22-15)16(20)19-13-5-3-12(18)4-6-13/h2-9H,18H2,1H3,(H,19,20)

Standard InChI Key:  BCOQZELHYUDVIX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.1798  -11.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929  -11.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6023  -11.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6023  -12.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798  -12.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196  -13.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329  -12.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196  -11.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7460  -11.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7460  -10.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4593  -11.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1766  -11.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8877  -10.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6012  -10.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6034  -11.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8942  -11.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3186  -10.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7460  -13.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624  -11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 17 20  1  0
  8 21  2  0
  1 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743471

   ---

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: 294.31

Molecular Weight (Monoisotopic): 294.1004

AlogP: 2.94

#Rotatable Bonds: 2

Polar Surface Area: 85.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.75

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.08

References

1. Davoine C,Bouckaert C,Fillet M,Pochet L.  (2020)  Factor XII/XIIa inhibitors: Their discovery, development, and potential indications.,  208  [PMID:32883641] [10.1016/j.ejmech.2020.112753]

Source

Source(1):

• Scientific Literature