ID: ALA3325893
Chembl Id: CHEMBL3325893
PubChem CID: 74220534
Max Phase: Preclinical
Molecular Formula: C30H39ClN6O3
Molecular Weight: 567.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)c1cnn([C@H]2CC[C@H](NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C
Standard InChI: InChI=1S/C30H39ClN6O3/c1-4-5-28(38)25-17-32-37(20(25)2)23-9-7-22(8-10-23)33-30(40)26-18-36(27-11-6-21(31)16-24(26)27)19-29(39)35-14-12-34(3)13-15-35/h6,11,16-18,22-23H,4-5,7-10,12-15,19H2,1-3H3,(H,33,40)/t22-,23-
Standard InChI Key: UHGGAGLUOXPABX-YHBQERECSA-N
| 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 |
|---|
| 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 |
|---|
| 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 |
|---|
| 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: Small molecule | 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: 567.13 | Molecular Weight (Monoisotopic): 566.2772 | AlogP: 4.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.96 | CX LogP: 3.17 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.41 | Np Likeness Score: -1.64 |
| 1. Boldron C, Besse A, Bordes MF, Tissandié S, Yvon X, Gau B, Badorc A, Rousseaux T, Barré G, Meneyrol J, Zech G, Nazare M, Fossey V, Pflieger AM, Bonnet-Lignon S, Millet L, Briot C, Dol F, Hérault JP, Savi P, Lassalle G, Delesque N, Herbert JM, Bono F.. (2014) N-[6-(4-butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide (SAR216471), a novel intravenous and oral, reversible, and directly acting P2Y12 antagonist., 57 (17): [PMID:25075638] [10.1021/jm500588w] |
| 2. Rosse G.. (2015) Novel inhibitors of platelet aggregation., 6 (2): [PMID:25699135] [10.1021/ml500481y] |
Source(1):
