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ID: ALA1985628
Max Phase: Preclinical
Molecular Formula: C22H23NO5
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-98542
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=O)cc1OC
Standard InChI: InChI=1S/C22H23NO5/c1-13(24)16-11-21(27-4)20(26-3)10-15(16)8-18-17-12-22(28-5)19(25-2)9-14(17)6-7-23-18/h6-7,9-12H,8H2,1-5H3
Standard InChI Key: SOHXPAIDAXNJNZ-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
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Associated Targets(non-human)
P388 20296 Activities
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Molecule Features
| Natural Product: Yes | 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: 381.43 | Molecular Weight (Monoisotopic): 381.1576 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.98 | CX LogP: 2.64 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: 0.21 |
References
| 1. PubChem BioAssay data set, |
| 2. Rahman KM, Tizkova K, Reszka AP, Neidle S, Thurston DE.. (2012) Identification of novel telomeric G-quadruplex-targeting chemical scaffolds through screening of three NCI libraries., 22 (8): [PMID:22421021] [10.1016/j.bmcl.2012.02.020] |
Source
Source(2):