ID: ALA3627770

Max Phase: Preclinical

Molecular Formula: C21H24ClN5O

Molecular Weight: 361.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(CCc3ccccc3)cc2)no1

Standard InChI:  InChI=1S/C21H23N5O.ClH/c22-21(23)26-14-4-7-18(26)20-24-19(25-27-20)17-12-10-16(11-13-17)9-8-15-5-2-1-3-6-15;/h1-3,5-6,10-13,18H,4,7-9,14H2,(H3,22,23);1H/t18-;/m0./s1

Standard InChI Key:  CMEODBOGBFRYSS-FERBBOLQSA-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

Properties

Molecular Weight: 361.45

Molecular Weight (Monoisotopic): 361.1903

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 92.03

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.32

CX LogP: 4.87

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.96

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