ID: ALA35096

Max Phase: Preclinical

Molecular Formula: C24H23F2N3O

Molecular Weight: 407.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc2c(CCCN3C4CCCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1

Standard InChI:  InChI=1S/C24H23F2N3O/c25-14-7-9-19-18(11-14)24-21(27-19)13-16-3-1-5-22(24)29(16)10-2-4-20-17-8-6-15(26)12-23(17)30-28-20/h6-9,11-12,16,22,27H,1-5,10,13H2

Standard InChI Key:  SVUPKIFOEXQRAR-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: 407.46

Molecular Weight (Monoisotopic): 407.1809

AlogP: 5.67

#Rotatable Bonds: 4

Polar Surface Area: 45.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.47

CX LogP: 4.71

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.87

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