ID: ALA4079068
PubChem CID: 137651024
Max Phase: Preclinical
Molecular Formula: C102H150N6O24
Molecular Weight: 1844.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1cc2c(OCC(=O)N(CCO)CCO)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)C2
Standard InChI: InChI=1S/C102H150N6O24/c1-97(2,3)79-49-67-43-69-51-80(98(4,5)6)53-71(92(69)128-62-86(122)104(21-33-111)22-34-112)45-73-55-82(100(10,11)12)57-75(94(73)130-64-88(124)106(25-37-115)26-38-116)47-77-59-84(102(16,17)18)60-78(96(77)132-66-90(126)108(29-41-119)30-42-120)48-76-58-83(101(13,14)15)56-74(95(76)131-65-89(125)107(27-39-117)28-40-118)46-72-54-81(99(7,8)9)52-70(93(72)129-63-87(123)105(23-35-113)24-36-114)44-68(50-79)91(67)127-61-85(121)103(19-31-109)20-32-110/h49-60,109-120H,19-48,61-66H2,1-18H3
Standard InChI Key: CHFCKDTZIANIKJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1844.34 | Molecular Weight (Monoisotopic): 1843.0701 | 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: ┄ |
| 1. An L, Han LL, Zheng YG, Peng XN, Xue YS, Gu XK, Sun J, Yan CG.. (2016) Synthesis, X-ray crystal structure and anti-tumor activity of calix[n]arene polyhydroxyamine derivatives., 123 [PMID:27474920] [10.1016/j.ejmech.2016.07.016] |
Source(1):