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ID: ALA4125872
Max Phase: Preclinical
Molecular Formula: C40H32N2O11
Molecular Weight: 716.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3C(=O)/C(=C5\Nc6ccccc6C5=O)c5ccccc53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C40H32N2O11/c1-47-29-12-19(13-30(48-2)38(29)49-3)32-22-14-27-28(52-18-51-27)15-23(22)37(24-17-50-40(46)33(24)32)53-31(43)16-42-26-11-7-5-9-21(26)34(39(42)45)35-36(44)20-8-4-6-10-25(20)41-35/h4-15,24,32-33,37,41H,16-18H2,1-3H3/b35-34-/t24-,32+,33-,37-/m0/s1
Standard InChI Key: MNCNYYSRYRWVPT-UIWRMNSASA-N
Associated Targets(Human)
K562/VCR 74 Activities
K562 73714 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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c-Jun N-terminal kinase, JNK 688 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: 716.70 | Molecular Weight (Monoisotopic): 716.2006 | AlogP: 5.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.16 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.20 | Np Likeness Score: 0.76 |
References
| 1. Wang J, Long L, Chen Y, Xu Y, Zhang L.. (2018) Design, synthesis and antineoplastic activity of novel hybrids of podophyllotoxin and indirubin against human leukaemia cancer cells as multifunctional anti-MDR agents., 28 (10): [PMID:29678463] [10.1016/j.bmcl.2018.04.019] |
Source
Source(1):