| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA427287
Max Phase: Preclinical
Molecular Formula: C32H52O6
Molecular Weight: 532.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]1CC[C@@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)/C=C/C=C\C(=O)O1
Standard InChI: InChI=1S/C32H52O6/c1-8-9-12-23(4)32(37)26(7)29-18-15-21(2)19-25(6)31(36)24(5)16-17-27(33)20-28(34)22(3)13-10-11-14-30(35)38-29/h8-14,16-17,21-29,31-34,36-37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23+,24+,25+,26+,27-,28+,29-,31+,32+/m1/s1
Standard InChI Key: MPDCSNXLEIKQJG-QETLXXPZSA-N
Associated Targets(Human)
HeLa 62764 Activities
1A9 618 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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1A9/ptx-10 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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1A9/ptx-22 54 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 532.76 | Molecular Weight (Monoisotopic): 532.3764 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: 2.58 |
References
| 1. Jung WH, Harrison C, Shin Y, Fournier JH, Balachandran R, Raccor BS, Sikorski RP, Vogt A, Curran DP, Day BW.. (2007) Total synthesis and biological evaluation of C16 analogs of (-)-dictyostatin., 50 (13): [PMID:17542572] [10.1021/jm061385k] |
Source
Source(1):