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

ID: ALA3627775

Chembl Id: CHEMBL3627775

PubChem CID: 122192896

Max Phase: Preclinical

Molecular Formula: C25H40ClN5O

Molecular Weight: 425.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl

Standard InChI:  InChI=1S/C25H39N5O.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-28-24(31-29-23)22-14-12-19-30(22)25(26)27;/h15-18,22H,2-14,19H2,1H3,(H3,26,27);1H/t22-;/m0./s1

Standard InChI Key:  ZJPDYFLQXSHLBI-FTBISJDPSA-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: 425.62

Molecular Weight (Monoisotopic): 425.3155

AlogP: 6.23

#Rotatable Bonds: 13

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: 11.32

CX LogP: 7.49

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: -0.69

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