| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376190
Max Phase: Preclinical
Molecular Formula: C39H62BNO5
Molecular Weight: 635.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C39H62BNO5/c1-32(2)19-21-39(31(43)41-24-30(42)44-12)22-20-37(10)25(26(39)23-32)13-14-28-36(9)17-16-29(40-45-34(5,6)35(7,8)46-40)33(3,4)27(36)15-18-38(28,37)11/h13,16,26-28H,14-15,17-24H2,1-12H3,(H,41,43)/t26-,27-,28+,36-,37+,38+,39-/m0/s1
Standard InChI Key: QVCSQXSPYGSBEG-GBTXSSAVSA-N
Associated Targets(Human)
SW480 (6023 Activities)
SK-OV-3 (52876 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JIYOYE (162 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 (73714 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Jurkat (10389 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: 635.74 | Molecular Weight (Monoisotopic): 635.4721 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Moreira VM, Salvador JA, Simões S, Destro F, Gavioli R.. (2013) Novel oleanolic vinyl boronates: synthesis and antitumor activity., 63 [PMID:23455056] [10.1016/j.ejmech.2013.01.040] |
Source
Source(1):