ID: ALA430551

Max Phase: Preclinical

Molecular Formula: C24H25FN2O

Molecular Weight: 376.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2c(c3ccccc31)C1CCC(C2)N1CCCC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H25FN2O/c1-26-20-6-3-2-5-19(20)24-21-13-12-18(15-22(24)26)27(21)14-4-7-23(28)16-8-10-17(25)11-9-16/h2-3,5-6,8-11,18,21H,4,7,12-15H2,1H3

Standard InChI Key:  NMLUMLDZLGGLOV-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: 376.48

Molecular Weight (Monoisotopic): 376.1951

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 25.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.46

CX LogP: 4.39

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.68

References

1. Mewshaw RE, Silverman LS, Mathew RM, Kaiser C, Sherrill RG, Cheng M, Tiffany CW, Karbon EW, Bailey MA, Borosky SA..  (1993)  Bridged gamma-carbolines and derivatives possessing selective and combined affinity for 5-HT2 and D2 receptors.,  36  (10): [PMID:8496917] [10.1021/jm00062a023]

Source

Source(1):

• Scientific Literature