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ID: ALA4532719
Max Phase: Preclinical
Molecular Formula: C21H15NO6
Molecular Weight: 377.35
Molecule Type: Unknown
Associated Items:
ID: ALA4532719
Max Phase: Preclinical
Molecular Formula: C21H15NO6
Molecular Weight: 377.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2c(ccc3c2[nH]c2c4cc(OC)c(O)cc4oc(=O)c32)cc1O
Standard InChI: InChI=1S/C21H15NO6/c1-26-16-6-11-9(5-13(16)23)3-4-10-18-20(22-19(10)11)12-7-17(27-2)14(24)8-15(12)28-21(18)25/h3-8,22-24H,1-2H3
Standard InChI Key: MOHREVYYIPQFFL-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 377.35 | Molecular Weight (Monoisotopic): 377.0899 | AlogP: 4.01 | #Rotatable Bonds: 2 |
Polar Surface Area: 104.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.17 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 2.94 |
Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: 0.77 |
1. Fukuda T, Nanjo Y, Fujimoto M, Yoshida K, Natsui Y, Ishibashi F, Okazaki F, To H, Iwao M.. (2019) Lamellarin-inspired potent topoisomerase I inhibitors with the unprecedented benzo[g][1]benzopyrano[4,3-b]indol-6(13H)-one scaffold., 27 (2): [PMID:30553626] [10.1016/j.bmc.2018.11.037] |
Source(1):