ID: ALA1093396

Max Phase: Preclinical

Molecular Formula: C21H34ClN3O

Molecular Weight: 343.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCc1ccc(NC(=O)C2(C(=N)N)CC2)cc1.Cl

Standard InChI:  InChI=1S/C21H33N3O.ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)24-20(25)21(15-16-21)19(22)23;/h11-14H,2-10,15-16H2,1H3,(H3,22,23)(H,24,25);1H

Standard InChI Key:  GSXDNMDCMPZNLD-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: 343.51

Molecular Weight (Monoisotopic): 343.2624

AlogP: 5.02

#Rotatable Bonds: 12

Polar Surface Area: 78.97

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.84

CX Basic pKa: 10.95

CX LogP: 5.52

CX LogD: 3.13

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -0.31

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