SID137249

ID: ALA1978256

Chembl Id: CHEMBL1978256

Cas Number: 55726-42-6

PubChem CID: 317642

Max Phase: Preclinical

Molecular Formula: C21H35N3O6

Molecular Weight: 425.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1

Standard InChI:  InChI=1S/C21H35N3O6/c1-2-3-4-5-6-7-8-9-10-11-17(26)22-16-12-13-24(21(29)23-16)20-19(28)18(27)15(14-25)30-20/h12-13,15,18-20,25,27-28H,2-11,14H2,1H3,(H,22,23,26,29)

Standard InChI Key:  DIQMOLNTZYUDBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1978256

   Cytosine, 1beta-D-arabinofuranosyl-N(sup 4)-lauroyl-

Molecule Features

Natural Product: No

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: 425.53

Molecular Weight (Monoisotopic): 425.2526

AlogP: 1.71

#Rotatable Bonds: 13

Polar Surface Area: 133.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.15

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: 0.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays