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ID: ALA3628863
Max Phase: Preclinical
Molecular Formula: C38H46N4O4
Molecular Weight: 622.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC(C)(C)/C=C/C(=O)N(Cc2cn(CCOc3ccc(C(=O)/C=C/c4ccc(C(C)C)cc4)c(O)c3)nn2)/C(C)=C/CC1
Standard InChI: InChI=1S/C38H46N4O4/c1-27(2)31-13-10-30(11-14-31)12-17-35(43)34-16-15-33(24-36(34)44)46-23-22-41-25-32(39-40-41)26-42-29(4)9-7-8-28(3)18-20-38(5,6)21-19-37(42)45/h9-19,21,24-25,27,44H,7-8,20,22-23,26H2,1-6H3/b17-12+,21-19+,28-18+,29-9+
Standard InChI Key: LPSMAENIUVTUPX-IMBHLXLESA-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: 622.81 | Molecular Weight (Monoisotopic): 622.3519 | AlogP: 8.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 0.07 | CX LogP: 8.31 | CX LogD: 7.84 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.14 | Np Likeness Score: 0.21 |
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):