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ID: ALA3134228
Max Phase: Preclinical
Molecular Formula: C16H15NO3
Molecular Weight: 269.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)N[C@H]1c3ccc(O)cc3OC[C@@H]21
Standard InChI: InChI=1S/C16H15NO3/c1-19-10-3-5-11-13-8-20-15-6-9(18)2-4-12(15)16(13)17-14(11)7-10/h2-7,13,16-18H,8H2,1H3/t13-,16-/m0/s1
Standard InChI Key: YHNDWYJAFHUITI-BBRMVZONSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
HL-60 (67320 Activities)
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CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
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Associated Targets(non-human)
Steinernema feltiae (10 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: 269.30 | Molecular Weight (Monoisotopic): 269.1052 | AlogP: 3.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 2.27 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 0.96 |
References
| 1. Dejon L, Mohammed H, Du P, Jacob C, Speicher A. (2013) Synthesis of chromenoindole derivatives from Robinia pseudoacacia, 4 (12): [10.1039/C3MD00213F] |
Source
Source(1):