ID: ALA2165409
PubChem CID: 71460623
Max Phase: Preclinical
Molecular Formula: C57H97N17O19
Molecular Weight: 1324.50
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C57H97N17O19/c1-6-29(4)44(71-46(82)31(59)16-20-42(78)79)53(89)72-45(30(5)75)55(91)74-25-11-15-39(74)52(88)67-34(18-21-43(80)81)48(84)65-32(12-7-8-22-58)47(83)70-37(27-41(61)77)54(90)73-24-10-14-38(73)51(87)66-33(17-19-40(60)76)49(85)69-36(26-28(2)3)50(86)68-35(56(92)93)13-9-23-64-57(62)63/h28-39,44-45,75H,6-27,58-59H2,1-5H3,(H2,60,76)(H2,61,77)(H,65,84)(H,66,87)(H,67,88)(H,68,86)(H,69,85)(H,70,83)(H,71,82)(H,72,89)(H,78,79)(H,80,81)(H,92,93)(H4,62,63,64)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1
Standard InChI Key: DKNBUVLJQNRZKI-KXLXQLDUSA-N
Molfile:
RDKit 2D
93 94 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1324.50 | Molecular Weight (Monoisotopic): 1323.7147 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Abramson HN.. (2011) The lipogenesis pathway as a cancer target., 54 (16): [PMID:21726077] [10.1021/jm2005805] |
| 2. and Abramson, Hanley N HN. 2011-08-25 The lipogenesis pathway as a cancer target. [PMID:21726077] |
| 3. and Abdel-Magid, Ahmed F AF. 2015-08-13 Fatty Acid Synthase (FASN) Inhibitors as Potential Treatment for Cancer, Obesity, and Liver Related Disorders. [PMID:26288680] |
| 4. Mullen, Genevieve E GE and Yet, Larry L. 2015-10-15 Progress in the development of fatty acid synthase inhibitors as anticancer targets. [PMID:26364942] |
| 5. Zhu, Mingzhao and 19 more authors. 2017-06-01 A strategy for dual inhibition of the proteasome and fatty acid synthase with belactosin C-orlistat hybrids. [PMID:28236510] |
Source(1):