ID: ALA3416830
Chembl Id: CHEMBL3416830
PubChem CID: 118734390
Max Phase: Preclinical
Molecular Formula: C21H32ClN5O
Molecular Weight: 369.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl
Standard InChI: InChI=1S/C21H31N5O.ClH/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23;/h11-14,18H,2-10,15H2,1H3,(H3,22,23);1H/t18-;/m0./s1
Standard InChI Key: SHNUYJZAJHWURD-FERBBOLQSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 369.51 | Molecular Weight (Monoisotopic): 369.2529 | AlogP: 4.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.03 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.32 | CX LogP: 5.81 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -0.80 |
| 1. Patwardhan NN, Morris EA, Kharel Y, Raje MR, Gao M, Tomsig JL, Lynch KR, Santos WL.. (2015) Structure-activity relationship studies and in vivo activity of guanidine-based sphingosine kinase inhibitors: discovery of SphK1- and SphK2-selective inhibitors., 58 (4): [PMID:25643074] [10.1021/jm501760d] |
| 2. Congdon MD, Childress ES, Patwardhan NN, Gumkowski J, Morris EA, Kharel Y, Lynch KR, Santos WL.. (2015) Structure-activity relationship studies of the lipophilic tail region of sphingosine kinase 2 inhibitors., 25 (21): [PMID:25862200] [10.1016/j.bmcl.2015.03.041] |
| 3. Congdon MD, Kharel Y, Brown AM, Lewis SN, Bevan DR, Lynch KR, Santos WL.. (2016) Structure-Activity Relationship Studies and Molecular Modeling of Naphthalene-Based Sphingosine Kinase 2 Inhibitors., 7 (3): [PMID:26985306] [10.1021/acsmedchemlett.5b00304] |
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