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ID: ALA472237
Max Phase: Preclinical
Molecular Formula: C26H51NO3
Molecular Weight: 425.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC(CC(C)C)CC(C)C
Standard InChI: InChI=1S/C26H51NO3/c1-6-7-8-9-10-11-12-13-17-26(30)27-24(20-28)25(29)16-14-15-23(18-21(2)3)19-22(4)5/h14,16,21-25,28-29H,6-13,15,17-20H2,1-5H3,(H,27,30)/b16-14+/t24-,25+/m0/s1
Standard InChI Key: HHTJIRGUQMQUSP-YKRDXMSESA-N
Associated Targets(Human)
SUP-T1 191 Activities
MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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SK-BR-3 5175 Activities
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NHDF 1164 Activities
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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 |
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: 425.70 | Molecular Weight (Monoisotopic): 425.3869 | AlogP: 6.01 | #Rotatable Bonds: 19 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: 1.23 |
References
| 1. Kang JH, Garg H, Sigano DM, Francella N, Blumenthal R, Marquez VE.. (2009) Ceramides: branched alkyl chains in the sphingolipid siblings of diacylglycerol improve biological potency., 17 (4): [PMID:19171486] [10.1016/j.bmc.2009.01.005] |
Source
Source(1):