SID11110744

ID: ALA1473813

PubChem CID: 6603708

Max Phase: Preclinical

Molecular Formula: C14H27NO6

Molecular Weight: 305.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCO[C@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21

Standard InChI:  InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3/t9-,10+,11+,12-,13+/m1/s1

Standard InChI Key:  YXBQLONCIPUQKO-SJHCENCUSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.1910   -1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -0.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -0.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    0.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -0.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1 12  1  0
  9  2  1  0
 11  2  1  0
  3  9  1  0
  3 12  1  0
 10  4  1  6
  4 17  1  0
 13  5  1  1
  6 16  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 11 22  1  6
  9 23  1  1
  8 24  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA1473813

   Lopac-A-4687

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: 305.37

Molecular Weight (Monoisotopic): 305.1838

AlogP: -0.45

#Rotatable Bonds: 7

Polar Surface Area: 80.62

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.32

CX Basic pKa: 9.46

CX LogP: -0.51

CX LogD: -2.55

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: 1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays