ID: ALA4092871

Max Phase: Preclinical

Molecular Formula: C22H30F3N5O2

Molecular Weight: 453.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCOc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C22H30F3N5O2/c1-2-3-4-5-6-7-13-31-18-11-10-15(14-16(18)22(23,24)25)19-28-20(32-29-19)17-9-8-12-30(17)21(26)27/h10-11,14,17H,2-9,12-13H2,1H3,(H3,26,27)/t17-/m1/s1

Standard InChI Key:  ACUOAECMLLBZNL-QGZVFWFLSA-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: 453.51

Molecular Weight (Monoisotopic): 453.2352

AlogP: 5.53

#Rotatable Bonds: 10

Polar Surface Area: 101.26

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.96

CX LogP: 6.00

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.03

References

1. Childress ES, Kharel Y, Brown AM, Bevan DR, Lynch KR, Santos WL..  (2017)  Transforming Sphingosine Kinase 1 Inhibitors into Dual and Sphingosine Kinase 2 Selective Inhibitors: Design, Synthesis, and in Vivo Activity.,  60  (9): [PMID:28406646] [10.1021/acs.jmedchem.7b00233]

Source

Source(1):

• Scientific Literature