ID: ALA1092716

Max Phase: Preclinical

Molecular Formula: C18H30ClN3O

Molecular Weight: 303.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H29N3O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)18(22)21-14(2)17(19)20;/h10-14H,3-9H2,1-2H3,(H3,19,20)(H,21,22);1H/t14-;/m1./s1

Standard InChI Key:  NYYDHNGRNJQFDH-PFEQFJNWSA-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: 303.45

Molecular Weight (Monoisotopic): 303.2311

AlogP: 3.64

#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: 11.26

CX LogP: 3.98

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.35

Np Likeness Score: -0.23

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