ID: ALA4876684

Max Phase: Preclinical

Molecular Formula: C25H17ClF6N2O2

Molecular Weight: 526.86

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CCN1C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H17ClF6N2O2/c26-18-7-5-15(6-8-18)23(36)34-10-9-14-3-1-2-4-20(14)21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-8,11-13,21H,9-10H2,(H,33,35)

Standard InChI Key:  OEIZCNSHXXFXHZ-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 526.86

Molecular Weight (Monoisotopic): 526.0883

AlogP: 6.76

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.74

CX Basic pKa:

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.16

References

1. Sim S, Lee S, Ko S, Phuong Bui B, Linh Nguyen P, Cho J, Lee K, Kang JS, Jung JK, Lee H..  (2021)  Design, synthesis, and biological evaluation of potent 1,2,3,4-tetrahydroisoquinoline derivatives as anticancer agents targeting NF-κB signaling pathway.,  46  [PMID:34500188] [10.1016/j.bmc.2021.116371]

Source

Source(1):

• Scientific Literature