ID: ALA1093700

Max Phase: Preclinical

Molecular Formula: C18H27NO3

Molecular Weight: 305.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1

Standard InChI:  InChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17(20)19-14(2)18(21)22/h10-14H,3-9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1

Standard InChI Key:  XAMJIBMGXRJRME-AWEZNQCLSA-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: 305.42

Molecular Weight (Monoisotopic): 305.1991

AlogP: 3.79

#Rotatable Bonds: 10

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: 4.72

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.21

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