ID: ALA4204256

Max Phase: Preclinical

Molecular Formula: C23H15F8N3OS

Molecular Weight: 533.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(F)ccc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1

Standard InChI:  InChI=1S/C23H15F8N3OS/c24-15-6-7-17(25)18(11-15)33-20(35)19(12-4-2-1-3-5-12)34-21(36)32-16-9-13(22(26,27)28)8-14(10-16)23(29,30)31/h1-11,19H,(H,33,35)(H2,32,34,36)/t19-/m1/s1

Standard InChI Key:  MLUCBNZUVZVZSJ-LJQANCHMSA-N

Molecule Features

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

Properties

Molecular Weight: 533.44

Molecular Weight (Monoisotopic): 533.0808

AlogP: 6.67

#Rotatable Bonds: 5

Polar Surface Area: 53.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.11

CX Basic pKa:

CX LogP: 6.88

CX LogD: 6.88

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.66

References

1. Ouyang L, Zhang L, Zhang S, Yao D, Zhao Y, Wang G, Fu L, Lei P, Liu B..  (2018)  Small-Molecule Activator of UNC-51-Like Kinase 1 (ULK1) That Induces Cytoprotective Autophagy for Parkinson's Disease Treatment.,  61  (7): [PMID:29561612] [10.1021/acs.jmedchem.7b01575]

Source

Source(1):

• Scientific Literature