| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646540
Max Phase: Preclinical
Molecular Formula: C33H44N4O7
Molecular Weight: 608.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1
Standard InChI: InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-15-12-22(13-16-37)10-9-17-43-28-26-11-8-14-34-29(26)36(5)31(39)27(28)30(38)35(4)21-23-18-24(41-6)20-25(19-23)42-7/h8,11,14,18-20,22H,9-10,12-13,15-17,21H2,1-7H3
Standard InChI Key: DSGMMOPUXYSDKE-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine:ceramide cholinephosphotransferase 2 194 Activities
Phosphatidylcholine:ceramide cholinephosphotransferase 1 149 Activities
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Associated Targets(non-human)
Phosphatidylcholine:ceramide cholinephosphotransferase 2 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 608.74 | Molecular Weight (Monoisotopic): 608.3210 | AlogP: 5.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 1.77 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: -0.96 |
References
| 1. Yukawa T, Nakahata T, Okamoto R, Ishichi Y, Miyamoto Y, Nishimura S, Oikawa T, Kubo K, Adachi R, Satomi Y, Nakakariya M, Amano N, Kamaura M, Matsunaga N.. (2020) Discovery of 1,8-naphthyridin-2-one derivative as a potent and selective sphingomyelin synthase 2 inhibitor., 28 (7): [PMID:32088125] [10.1016/j.bmc.2020.115376] |
Source
Source(1):