(S)-2-(3-(4-morpholinophenyl)-1,2,4-oxadiazol-5-yl)azetidine-1-carboximidamide hydrochloride

ID: ALA3627780

Chembl Id: CHEMBL3627780

PubChem CID: 122192901

Max Phase: Preclinical

Molecular Formula: C16H21ClN6O2

Molecular Weight: 328.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)N1CC[C@H]1c1nc(-c2ccc(N3CCOCC3)cc2)no1

Standard InChI:  InChI=1S/C16H20N6O2.ClH/c17-16(18)22-6-5-13(22)15-19-14(20-24-15)11-1-3-12(4-2-11)21-7-9-23-10-8-21;/h1-4,13H,5-10H2,(H3,17,18);1H/t13-;/m0./s1

Standard InChI Key:  HXMLANPCKZROMA-ZOWNYOTGSA-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: 328.38

Molecular Weight (Monoisotopic): 328.1648

AlogP: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 104.50

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.09

CX LogP: 1.80

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.70

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