2,6-Diamino-N-(6-methoxy-4-oxo-3-propyl-4H-chromen-7-yl)-hexanamide

ID: ALA4753151

PubChem CID: 162653605

Max Phase: Preclinical

Molecular Formula: C19H27N3O4

Molecular Weight: 361.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1coc2cc(NC(=O)C(N)CCCCN)c(OC)cc2c1=O

Standard InChI:  InChI=1S/C19H27N3O4/c1-3-6-12-11-26-16-10-15(17(25-2)9-13(16)18(12)23)22-19(24)14(21)7-4-5-8-20/h9-11,14H,3-8,20-21H2,1-2H3,(H,22,24)

Standard InChI Key:  KBHBEOFEGNOIMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   16.0287  -14.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0276  -15.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7356  -15.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7338  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4425  -14.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4413  -14.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1475  -15.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8594  -15.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8605  -14.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1498  -13.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452  -16.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209  -13.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5660  -15.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5637  -16.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2702  -16.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3207  -12.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283  -12.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6129  -12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6127  -11.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053  -12.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3203  -11.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6123  -10.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6121   -9.2783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196  -15.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6122  -14.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
  1 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753151

   ---

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: 361.44

Molecular Weight (Monoisotopic): 361.2002

AlogP: 2.15

#Rotatable Bonds: 9

Polar Surface Area: 120.58

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.50

CX Basic pKa: 10.19

CX LogP: 1.36

CX LogD: -1.82

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.14

References

1. Chen Y,Gao Y,He Y,Zhang G,Wen H,Wang Y,Wu QP,Cui H.  (2021)  Determining Essential Requirements for Fluorophore Selection in Various Fluorescence Applications Taking Advantage of Diverse Structure-Fluorescence Information of Chromone Derivatives.,  64  (2.0): [PMID:33307695] [10.1021/acs.jmedchem.0c01508]

Source

Source(1):

• Scientific Literature