ID: ALA38309

Max Phase: Preclinical

Molecular Formula: C24H25N3

Molecular Weight: 355.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(CCCN3C4CCC3c3c([nH]c5ccccc35)C4)c[nH]c2c1

Standard InChI:  InChI=1S/C24H25N3/c1-3-9-20-18(7-1)16(15-25-20)6-5-13-27-17-11-12-23(27)24-19-8-2-4-10-21(19)26-22(24)14-17/h1-4,7-10,15,17,23,25-26H,5-6,11-14H2

Standard InChI Key:  HVXBCBFOONESMF-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: 355.49

Molecular Weight (Monoisotopic): 355.2048

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 34.82

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.72

CX LogP: 4.83

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.24

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