| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1774973
Max Phase: Preclinical
Molecular Formula: C41H53F2N4O11P
Molecular Weight: 846.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)CCC(N)=O)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
Standard InChI: InChI=1S/C41H53F2N4O11P/c1-24(26-13-16-29(17-14-26)41(42,43)59(54,57-22-55-37(52)39(3,4)5)58-23-56-38(53)40(6,7)8)20-33(49)46-30-18-15-27-10-9-11-28-21-31(47(34(27)28)36(30)51)35(50)45-25(2)12-19-32(44)48/h9-11,13-14,16-17,20,25,30-31H,12,15,18-19,21-23H2,1-8H3,(H2,44,48)(H,45,50)(H,46,49)/b24-20+/t25-,30+,31+/m1/s1
Standard InChI Key: FPJJYMKTWVMUCU-GCFVZNOFSA-N
Associated Targets(Human)
STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
STAT5A Tchem Signal transducer and activator of transcription 5A (227 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK13 Tchem MAP kinase p38 (1586 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CCND1 Tchem G1/S-specific cyclin D1 (19 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-468 (9477 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BIRC5 Tchem Baculoviral IAP repeat-containing protein 5 (144 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MeWo (235 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-375 (9258 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H520 (551 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 (127892 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: 846.86 | Molecular Weight (Monoisotopic): 846.3417 | AlogP: 5.62 | #Rotatable Bonds: 16 |
| Polar Surface Area: 209.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.93 | CX Basic pKa: | CX LogP: 6.22 | CX LogD: 6.22 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.08 | Np Likeness Score: -0.19 |
References
| 1. Mandal PK, Gao F, Lu Z, Ren Z, Ramesh R, Birtwistle JS, Kaluarachchi KK, Chen X, Bast RC, Liao WS, McMurray JS.. (2011) Potent and selective phosphopeptide mimetic prodrugs targeted to the Src homology 2 (SH2) domain of signal transducer and activator of transcription 3., 54 (10): [PMID:21486047] [10.1021/jm2000882] |
Source
Source(1):