| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA599343
Max Phase: Preclinical
Molecular Formula: C31H46N2O4
Molecular Weight: 510.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)N(CCC(C)CCCC(C)CCCC(C)C)C(=O)c1cccc(OC)c1N2
Standard InChI: InChI=1S/C31H46N2O4/c1-21(2)11-8-12-22(3)13-9-14-23(4)17-18-33-26-19-24(35-5)20-28(37-7)30(26)32-29-25(31(33)34)15-10-16-27(29)36-6/h10,15-16,19-23,32H,8-9,11-14,17-18H2,1-7H3
Standard InChI Key: ZLGWCDQKDXFMPA-UHFFFAOYSA-N
Associated Targets(Human)
HUVEC (11049 Activities)
Associated Targets(non-human)
Renca (39 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: 510.72 | Molecular Weight (Monoisotopic): 510.3458 | AlogP: 8.08 | #Rotatable Bonds: 14 |
| Polar Surface Area: 60.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.15 | CX LogP: 8.96 | CX LogD: 8.96 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: 0.22 |
References
| 1. Miyanaga S, Sakurai H, Saiki I, Onaka H, Igarashi Y.. (2010) Anti-invasive and anti-angiogenic activities of naturally occurring dibenzodiazepine BU-4664L and its derivatives., 20 (3): [PMID:20056543] [10.1016/j.bmcl.2009.12.055] |
Source
Source(1):