ID: ALA1571964
Chembl Id: CHEMBL1571964
PubChem CID: 6569799
Max Phase: Preclinical
Molecular Formula: C20H21NO6
Molecular Weight: 371.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3
Standard InChI: InChI=1S/C20H21NO6/c1-11-16(26-10-17(22)21-9-3-6-15(21)19(23)24)8-7-13-12-4-2-5-14(12)20(25)27-18(11)13/h7-8,15H,2-6,9-10H2,1H3,(H,23,24)/t15-/m1/s1
Standard InChI Key: WJGYFJYLRQXZCJ-OAHLLOKOSA-N
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| 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 |
| 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: 371.39 | Molecular Weight (Monoisotopic): 371.1369 | AlogP: 2.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.05 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: ┄ | CX LogP: 2.03 | CX LogD: -1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -0.62 |
| 1. PubChem BioAssay data set, |
Source(1):
