| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986712
Max Phase: Preclinical
Molecular Formula: C31H30FN5O5S
Molecular Weight: 603.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cc(ccc2O)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
Standard InChI: InChI=1S/C31H30FN5O5S/c1-37-16-19-13-20(5-10-27(19)43(41,42)22-6-7-22)35-28(39)11-3-17-12-18(2-9-26(17)38)29(31(37)40)36-21-4-8-23-24(14-21)25(32)15-34-30(23)33/h2,4-5,8-10,12-15,22,29,36,38H,3,6-7,11,16H2,1H3,(H2,33,34)(H,35,39)/t29-/m1/s1
Standard InChI Key: NLHQWXGBECOPBF-GDLZYMKVSA-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: 603.68 | Molecular Weight (Monoisotopic): 603.1952 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 154.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 6.53 | CX LogP: 2.76 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.27 | Np Likeness Score: -0.30 |
References
| 1. Richter JM, Cheney DL, Bates JA, Wei A, Luettgen JM, Rendina AR, Harper TM, Narayanan R, Wong PC, Seiffert D, Wexler RR, Priestley ES.. (2017) Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors., 8 (1): [PMID:28105277] [10.1021/acsmedchemlett.6b00375] |
Source
Source(1):