ID: ALA1094024

Max Phase: Preclinical

Molecular Formula: C19H30ClN3O

Molecular Weight: 315.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl

Standard InChI:  InChI=1S/C19H29N3O.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17(23)22-19(13-14-19)18(20)21;/h9-12H,2-8,13-14H2,1H3,(H3,20,21)(H,22,23);1H

Standard InChI Key:  UQBSPWYEVAUHKJ-UHFFFAOYSA-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: 315.46

Molecular Weight (Monoisotopic): 315.2311

AlogP: 3.79

#Rotatable Bonds: 10

Polar Surface Area: 78.97

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.11

CX LogP: 4.11

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -0.24

References

1. Mathews TP, Kennedy AJ, Kharel Y, Kennedy PC, Nicoara O, Sunkara M, Morris AJ, Wamhoff BR, Lynch KR, Macdonald TL..  (2010)  Discovery, biological evaluation, and structure-activity relationship of amidine based sphingosine kinase inhibitors.,  53  (7): [PMID:20205392] [10.1021/jm901860h]

Source

Source(1):

• Scientific Literature