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ID: ALA3628862
Max Phase: Preclinical
Molecular Formula: C43H55N5O7
Molecular Weight: 753.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc1OCCCN1CCOCC1
Standard InChI: InChI=1S/C43H55N5O7/c1-32-8-6-9-33(2)48(42(51)17-19-43(3,4)18-16-32)31-35-30-47(45-44-35)23-27-54-36-12-13-37(39(50)29-36)38(49)14-10-34-11-15-40(52-5)41(28-34)55-24-7-20-46-21-25-53-26-22-46/h9-17,19,28-30,50H,6-8,18,20-27,31H2,1-5H3/b14-10+,19-17+,32-16+,33-9+
Standard InChI Key: VNYXZCOJHTZKIT-BSBHRCSMSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HepG2 (196354 Activities)
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SW480 (6023 Activities)
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Associated Targets(non-human)
P338 (231 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 753.94 | Molecular Weight (Monoisotopic): 753.4101 | AlogP: 7.01 | #Rotatable Bonds: 15 |
| Polar Surface Area: 128.48 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 6.71 | CX LogP: 6.10 | CX LogD: 6.02 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.07 | Np Likeness Score: -0.07 |
References
| 1. Truong VV, Nam TD, Hung TN, Nga NT, Quan PM, Chinh LV, Jung SH.. (2015) Synthesis and anti-proliferative activity of novel azazerumbone conjugates with chalcones., 25 (22): [PMID:26459207] [10.1016/j.bmcl.2015.09.069] |
Source
Source(1):