ID: ALA285030

Max Phase: Preclinical

Molecular Formula: C25H28N2O

Molecular Weight: 372.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccccc1

Standard InChI:  InChI=1S/C25H28N2O/c28-24(18-9-2-1-3-10-18)15-6-7-16-27-19-11-8-14-23(27)25-20-12-4-5-13-21(20)26-22(25)17-19/h1-5,9-10,12-13,19,23,26H,6-8,11,14-17H2

Standard InChI Key:  YRSRTQZYVZWNKO-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: 372.51

Molecular Weight (Monoisotopic): 372.2202

AlogP: 5.67

#Rotatable Bonds: 6

Polar Surface Area: 36.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.56

CX LogP: 4.92

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.33

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