ID: ALA3827371
Chembl Id: CHEMBL3827371
PubChem CID: 58550681
Max Phase: Preclinical
Molecular Formula: C26H15NO6
Molecular Weight: 437.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
Standard InChI: InChI=1S/C26H15NO6/c27-13-14-9-11-15(12-10-14)20(21-23(28)16-5-1-3-7-18(16)32-25(21)30)22-24(29)17-6-2-4-8-19(17)33-26(22)31/h1-12,20,28-29H
Standard InChI Key: UQBSUHCXSGIKND-UHFFFAOYSA-N
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| 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 |
| 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: 437.41 | Molecular Weight (Monoisotopic): 437.0899 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 124.67 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.72 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: -1.16 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.20 |
| 1. Zhou HY, Dong FQ, Du XL, Zhou ZK, Huo HR, Wang WH, Zhan HD, Dai YF, Jing Meng, Sui YP, Li J, Sui F, Zhai YH.. (2016) Antitumor activities of biscoumarin and dihydropyran derivatives., 26 (16): [PMID:27432761] [10.1016/j.bmcl.2016.07.023] |
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