(S)-2-(3-hexadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide hydrochloride

ID: ALA3627779

Chembl Id: CHEMBL3627779

PubChem CID: 122192900

Max Phase: Preclinical

Molecular Formula: C23H44ClN5O

Molecular Weight: 405.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1.Cl

Standard InChI:  InChI=1S/C23H43N5O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-22(29-27-21)20-17-16-19-28(20)23(24)25;/h20H,2-19H2,1H3,(H3,24,25);1H/t20-;/m0./s1

Standard InChI Key:  GPEVRQOLGFDODH-BDQAORGHSA-N

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: 405.63

Molecular Weight (Monoisotopic): 405.3468

AlogP: 6.12

#Rotatable Bonds: 16

Polar Surface Area: 92.03

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.22

CX LogP: 7.06

CX LogD: 4.59

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: -0.65

References

1. Congdon MD, Childress ES, Patwardhan NN, Gumkowski J, Morris EA, Kharel Y, Lynch KR, Santos WL..  (2015)  Structure-activity relationship studies of the lipophilic tail region of sphingosine kinase 2 inhibitors.,  25  (21): [PMID:25862200] [10.1016/j.bmcl.2015.03.041]

Source

Source(1):

• Scientific Literature