SID144211669

ID: ALA1907464

Cas Number: 97-78-9

PubChem CID: 7348

Product Number: N463682, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H29NO3

Molecular Weight: 271.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

Standard InChI Key:  BACYUWVYYTXETD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.0985    1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  8  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 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
 18 19  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1907464

   Sodium N-lauroylsarcosinate

2. Parent:

   

   ALA1907464

   N-Lauroylsarcosine, neat

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 271.40

Molecular Weight (Monoisotopic): 271.2147

AlogP: 3.45

#Rotatable Bonds: 12

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: 3.60

CX LogD: 0.51

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -0.27

References

1. PubChem BioAssay data set, 

2.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data