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ID: ALA4760646
Max Phase: Preclinical
Molecular Formula: C24H35NO4
Molecular Weight: 401.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCOc1ccc(CCC(CO)(CO)NC(C)=O)c2ccccc12
Standard InChI: InChI=1S/C24H35NO4/c1-3-4-5-6-9-16-29-23-13-12-20(21-10-7-8-11-22(21)23)14-15-24(17-26,18-27)25-19(2)28/h7-8,10-13,26-27H,3-6,9,14-18H2,1-2H3,(H,25,28)
Standard InChI Key: QPINGMVIDLGKAG-UHFFFAOYSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
T84 (240 Activities)
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COLO 205 (50209 Activities)
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COLO-678 (114 Activities)
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HCT-8 (3484 Activities)
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SW480 (6023 Activities)
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HCT-116 (91556 Activities)
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LoVo (4724 Activities)
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Caco-2 (12174 Activities)
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SW-620 (52400 Activities)
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GES1 (603 Activities)
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WI-38 (2654 Activities)
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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: 401.55 | Molecular Weight (Monoisotopic): 401.2566 | AlogP: 3.98 | #Rotatable Bonds: 13 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 0.06 |
References
| 1. Gao F,Chen X,Lu J,Hu S,Xu H,Shi Y,Feng M,Ding J,Liu H,Luo C,Xie Z,Wang J. (2021) Discovery of novel ceramide analogs with favorable pharmacokinetic properties and combination with AKT inhibitor against colon cancer., 215 [PMID:33592537] [10.1016/j.ejmech.2021.113274] |
Source
Source(1):