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

ID: ALA3627781

Chembl Id: CHEMBL3627781

PubChem CID: 122192903

Max Phase: Preclinical

Molecular Formula: C17H24ClN7O

Molecular Weight: 341.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(-c3noc([C@@H]4CCN4C(=N)N)n3)cc2)CC1.Cl

Standard InChI:  InChI=1S/C17H23N7O.ClH/c1-22-8-10-23(11-9-22)13-4-2-12(3-5-13)15-20-16(25-21-15)14-6-7-24(14)17(18)19;/h2-5,14H,6-11H2,1H3,(H3,18,19);1H/t14-;/m0./s1

Standard InChI Key:  UKUXUOIKFNRGFK-UQKRIMTDSA-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: 341.42

Molecular Weight (Monoisotopic): 341.1964

AlogP: 1.13

#Rotatable Bonds: 3

Polar Surface Area: 98.51

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: 1.92

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.53

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