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ID: ALA4802107
Max Phase: Preclinical
Molecular Formula: C49H50N4O7
Molecular Weight: 806.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)Nc2cccc3ccccc23)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C49H50N4O7/c1-52-20-18-31-24-41(55-3)44-27-36(31)39(52)22-29-14-16-34(17-15-29)59-43-26-33(23-40-46-32(19-21-53(40)2)25-45(57-5)47(58-6)48(46)60-44)38(28-42(43)56-4)51-49(54)50-37-13-9-11-30-10-7-8-12-35(30)37/h7-17,24-28,39-40H,18-23H2,1-6H3,(H2,50,51,54)/t39-,40-/m0/s1
Standard InChI Key: XRQUOAZSQBSOAY-ZAQUEYBZSA-N
Associated Targets(Human)
HEL 6614 Activities
K562 73714 Activities
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MDA-MB-231 73002 Activities
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PC-3 62116 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 806.96 | Molecular Weight (Monoisotopic): 806.3679 | AlogP: 9.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.24 | CX Basic pKa: 8.19 | CX LogP: 8.61 | CX LogD: 7.54 |
| Aromatic Rings: 6 | Heavy Atoms: 60 | QED Weighted: 0.17 | Np Likeness Score: 0.82 |
References
| 1. Lan J, Huang L, Lou H, Chen C, Liu T, Hu S, Yao Y, Song J, Luo J, Liu Y, Xia B, Xia L, Zeng X, Ben-David Y, Pan W.. (2018) Design and synthesis of novel C14-urea-tetrandrine derivatives with potent anti-cancer activity., 143 [PMID:29133049] [10.1016/j.ejmech.2017.11.007] |
Source
Source(1):