ID: ALA284778

Max Phase: Preclinical

Molecular Formula: C24H27FN2

Molecular Weight: 362.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc2[nH]c3c(c2c1)C1CCCC(C3)N1CCCCc1ccccc1

Standard InChI:  InChI=1S/C24H27FN2/c25-18-12-13-21-20(15-18)24-22(26-21)16-19-10-6-11-23(24)27(19)14-5-4-9-17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19,23,26H,4-6,9-11,14,16H2

Standard InChI Key:  KYBUUIZCDMRELX-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: 362.49

Molecular Weight (Monoisotopic): 362.2158

AlogP: 5.78

#Rotatable Bonds: 5

Polar Surface Area: 19.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 5.76

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.57

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