ID: ALA408466

Max Phase: Preclinical

Molecular Formula: C22H23FN2O2

Molecular Weight: 366.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)c2cccc(F)c2)c2ccccc2n1CCN1CCOCC1

Standard InChI:  InChI=1S/C22H23FN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3

Standard InChI Key:  PUFSLMJUXUGXMA-UHFFFAOYSA-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: 366.44

Molecular Weight (Monoisotopic): 366.1744

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 34.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.46

CX LogP: 3.90

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.45

References

1. Bell MR, D'Ambra TE, Kumar V, Eissenstat MA, Herrmann JL, Wetzel JR, Rosi D, Philion RE, Daum SJ, Hlasta DJ..  (1991)  Antinociceptive (aminoalkyl)indoles.,  34  (3): [PMID:1900533] [10.1021/jm00107a034]

2. Eissenstat MA, Bell MR, D'Ambra TE, Alexander EJ, Daum SJ, Ackerman JH, Gruett MD, Kumar V, Estep KG, Olefirowicz EM..  (1995)  Aminoalkylindoles: structure-activity relationships of novel cannabinoid mimetics.,  38  (16): [PMID:7636873] [10.1021/jm00016a013]

Source

Source(1):

• Scientific Literature