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ID: ALA2442811
Max Phase: Preclinical
Molecular Formula: C31H31N3O9
Molecular Weight: 589.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Standard InChI: InChI=1S/C31H31N3O9/c1-39-25-11-17(12-26(40-2)30(25)35)27-20-13-23-24(43-16-42-23)14-21(20)29(22-15-41-31(36)28(22)27)33-9-7-32(8-10-33)18-3-5-19(6-4-18)34(37)38/h3-6,11-14,22,27-29,35H,7-10,15-16H2,1-2H3/t22-,27+,28-,29+/m0/s1
Standard InChI Key: SQLJWHZCPGNNHU-ALMBTRMVSA-N
Associated Targets(Human)
HeLa 62764 Activities
HCT-8 3484 Activities
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A549 127892 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
DNA 1199 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: 589.60 | Molecular Weight (Monoisotopic): 589.2060 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.07 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 7.19 | CX LogP: 3.86 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: 0.25 |
References
| 1. Liu JF, Sang CY, Qin WW, Zhao J, Hui L, Ding YL, Chen SW.. (2013) Synthesis and evaluation of the cell cycle arrest and CT DNA interaction properties of 4β-amino-4'-O-demethyl-4-deoxypodophyllotoxins., 21 (22): [PMID:24095019] [10.1016/j.bmc.2013.09.026] |
Source
Source(1):