ID: ALA4095315

Max Phase: Preclinical

Molecular Formula: C25H33N5O

Molecular Weight: 419.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1

Standard InChI:  InChI=1S/C25H33N5O/c1-2-3-4-5-6-7-9-18-11-12-20-17-21(14-13-19(20)16-18)23-28-24(31-29-23)22-10-8-15-30(22)25(26)27/h11-14,16-17,22H,2-10,15H2,1H3,(H3,26,27)/t22-/m0/s1

Standard InChI Key:  UFPLITKEOZAOLA-QFIPXVFZSA-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: 419.57

Molecular Weight (Monoisotopic): 419.2685

AlogP: 5.82

#Rotatable Bonds: 9

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: 11.25

CX LogP: 6.81

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: -0.65

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