| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA386463
Max Phase: Preclinical
Molecular Formula: C31H29N7O3
Molecular Weight: 547.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
Standard InChI: InChI=1S/C31H29N7O3/c1-18-28-29(38(34-18)23-11-12-27-26(15-23)30(32)35-41-27)31(40)37(19(2)33-28)22-9-7-20(8-10-22)25-6-4-3-5-21(25)16-36-14-13-24(39)17-36/h3-12,15,24,39H,13-14,16-17H2,1-2H3,(H2,32,35)/t24-/m1/s1
Standard InChI Key: POCPCDOLJIBGGA-XMMPIXPASA-N
Associated Targets(Human)
F9 Tchem Coagulation factor IX (922 Activities)
PROC Tchem Vitamin K-dependent protein C (491 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRSS1 Tclin Trypsin (2137 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F2 Tclin Thrombin (11687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F10 Tclin Coagulation factor X (9693 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F7 Tchem Coagulation factor VII/tissue factor (740 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLG Tclin Plasminogen (2339 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CTRB1 Tchem Beta-chymotrypsin (261 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLAT Tclin Tissue-type plasminogen activator (1057 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F2 Tclin Thrombin and coagulation factor X (145 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F9 Tchem Coagulation factor IX and X (91 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F10 Tclin Coagulation factor VII and X (116 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KLKB1 Tclin Coagulation factor X and plasma kallikrein (30 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
F10 Coagulation factor X (318 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Oryctolagus cuniculus (11301 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 547.62 | Molecular Weight (Monoisotopic): 547.2332 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.23 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 2.79 | CX LogD: 1.07 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: -1.32 |
References
| 1. Li YL, Fevig JM, Cacciola J, Buriak J, Rossi KA, Jona J, Knabb RM, Luettgen JM, Wong PC, Bai SA, Wexler RR, Lam PY.. (2006) Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa., 16 (19): [PMID:16870435] [10.1016/j.bmcl.2006.07.002] |
Source
Source(1):