3-(Dimethy(amino)-propyl-4-hydroxy-3,5-dimethoxybenzoate

ID: ALA4790481

PubChem CID: 86136516

Max Phase: Preclinical

Molecular Formula: C14H21NO5

Molecular Weight: 283.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)OCCCN(C)C)cc(OC)c1O

Standard InChI:  InChI=1S/C14H21NO5/c1-15(2)6-5-7-20-14(17)10-8-11(18-3)13(16)12(9-10)19-4/h8-9,16H,5-7H2,1-4H3

Standard InChI Key:  MRPGNIOZXFPJGB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   30.7629   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7618  -10.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4698  -10.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1795  -10.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1767   -9.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4681   -9.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8879  -10.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8891  -11.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5949  -10.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0551   -9.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0538  -10.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3464  -10.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4656   -8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1721   -7.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3033  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0103  -10.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7187  -10.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4258  -10.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1341  -10.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4245   -9.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  2 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790481

   3-(Dimethylamino)propyl 4-hydroxy-3,5-dimethoxybenzoate

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: 283.32

Molecular Weight (Monoisotopic): 283.1420

AlogP: 1.52

#Rotatable Bonds: 7

Polar Surface Area: 68.23

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.40

CX Basic pKa: 9.50

CX LogP: 0.38

CX LogD: -0.46

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.06

References

1. Luo S,Xu S,Liu J,Ma F,Zhu YZ.  (2020)  Design and synthesis of novel SCM-198 analogs as cardioprotective agents: Structure-activity relationship studies and biological evaluations.,  200  [PMID:32485530] [10.1016/j.ejmech.2020.112469]

Source

Source(1):

• Scientific Literature