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PPTN-NC
ID: ALA4566600
Max Phase: Preclinical
Molecular Formula: C30H26F3NO2
Molecular Weight: 489.54
Molecule Type: Unknown
Associated Items:
ID: ALA4566600
Max Phase: Preclinical
Molecular Formula: C30H26F3NO2
Molecular Weight: 489.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
Standard InChI: InChI=1S/C30H26F3NO2/c1-18-26-16-23(20-6-9-24(10-7-20)30(31,32)33)8-11-25(26)28(17-27(18)29(35)36)22-4-2-19(3-5-22)21-12-14-34-15-13-21/h2-11,16-17,21,34H,12-15H2,1H3,(H,35,36)
Standard InChI Key: MDSNOUPPFQBVBS-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: 489.54 | Molecular Weight (Monoisotopic): 489.1916 | AlogP: 7.67 | #Rotatable Bonds: 4 |
Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.80 | CX Basic pKa: 10.06 | CX LogP: 4.94 | CX LogD: 4.94 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -0.18 |
1. SGC Frankfurt. (2021) Data for DCP probe PPTN, [10.6019/CHEMBL4507292] |
Source(1):