| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165374
Max Phase: Preclinical
Molecular Formula: C42H78NO10P
Molecular Weight: 788.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
Standard InChI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m0/s1
Standard InChI Key: WTBFLCSPLLEDEM-AALPAEBJSA-N
Associated Targets(Human)
Coagulation factor VII/tissue factor 740 Activities
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: 788.06 | Molecular Weight (Monoisotopic): 787.5363 | AlogP: 11.06 | #Rotatable Bonds: 40 |
| Polar Surface Area: 171.68 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.47 | CX Basic pKa: 9.38 | CX LogP: 10.55 | CX LogD: 7.57 |
| Aromatic Rings: 0 | Heavy Atoms: 54 | QED Weighted: 0.02 | Np Likeness Score: 0.72 |
References
| 1. Mallik S, Prasad R, Bhattacharya A, Sen P.. (2018) Synthesis of Phosphatidylserine and Its Stereoisomers: Their Role in Activation of Blood Coagulation., 9 (5): [PMID:29795755] [10.1021/acsmedchemlett.8b00008] |
Source
Source(1):