ID: ALA289722

Max Phase: Preclinical

Molecular Formula: C25H27N3

Molecular Weight: 369.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(CCCCN3C4CCC3c3c([nH]c5ccccc35)C4)c[nH]c2c1

Standard InChI:  InChI=1S/C25H27N3/c1-3-10-21-19(8-1)17(16-26-21)7-5-6-14-28-18-12-13-24(28)25-20-9-2-4-11-22(20)27-23(25)15-18/h1-4,8-11,16,18,24,26-27H,5-7,12-15H2

Standard InChI Key:  XNMOWIHSJLFIBW-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: 369.51

Molecular Weight (Monoisotopic): 369.2205

AlogP: 5.73

#Rotatable Bonds: 5

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: 5.27

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.19

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