Myristoyl Sarcosine

ID: ALA4462773

Cas Number: 52558-73-3

PubChem CID: 104234

Max Phase: Preclinical

Molecular Formula: C17H33NO3

Molecular Weight: 299.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N(C)CC(=O)O

Standard InChI:  InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21/h3-15H2,1-2H3,(H,20,21)

Standard InChI Key:  NGOZDSMNMIRDFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   23.7192  -26.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4270  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1391  -26.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8472  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8472  -25.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5553  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2675  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9756  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6836  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3917  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1039  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8120  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5200  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2281  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9362  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6484  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3564  -26.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0645  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1391  -27.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7192  -27.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0111  -26.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  1  0
  1 20  2  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462773

   Glycine, N-methyl-N-(1-oxotetradecyl)-

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: 299.45

Molecular Weight (Monoisotopic): 299.2460

AlogP: 4.23

#Rotatable Bonds: 14

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.12

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 1.40

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -0.24

References

1.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(1):

• Patent Bioactivity Data