2-amino-2-(1-heptyl-1H-1,2,3-triazol-4-yl)propane-1,3-diol

ID: ALA5271590

Chembl Id: CHEMBL5271590

Max Phase: Preclinical

Molecular Formula: C12H24N4O2

Molecular Weight: 256.35

Names and Identifiers

Canonical SMILES:  CCCCCCCn1cc(C(N)(CO)CO)nn1

Standard InChI:  InChI=1S/C12H24N4O2/c1-2-3-4-5-6-7-16-8-11(14-15-16)12(13,9-17)10-18/h8,17-18H,2-7,9-10,13H2,1H3

Standard InChI Key:  NDXQEXZQRIJOIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271590

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 256.35

Molecular Weight (Monoisotopic): 256.1899

AlogP: 0.39

#Rotatable Bonds: 9

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.46

CX LogP: 0.79

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: -0.83

References

1. Skácel J, Slusher BS, Tsukamoto T..  (2021)  Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network.,  64  (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664]

Source

Source(1):

• Scientific Literature