ID: ALA5199978

Max Phase: Preclinical

Molecular Formula: C21H19FN2O3

Molecular Weight: 366.39

Representations

Canonical SMILES:  CC(=O)N(Cc1ccccc1OC[18F])c1cnccc1Oc1ccccc1

Standard InChI:  InChI=1S/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3/i22-1

Standard InChI Key:  HSYRKMNHUANBOW-KVTPGWOSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.39

Molecular Weight (Monoisotopic): 366.1380

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.27

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.95

References

1. Barresi E, Robello M, Costa B, Da Pozzo E, Baglini E, Salerno S, Da Settimo F, Martini C, Taliani S..  (2021)  An update into the medicinal chemistry of translocator protein (TSPO) ligands.,  209  [PMID:33081988] [10.1016/j.ejmech.2020.112924]

Source

Source(1):

• Scientific Literature