4-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-1-phenyl-1-butanone

ID: ALA37010

Chembl Id: CHEMBL37010

PubChem CID: 15646137

Max Phase: Preclinical

Molecular Formula: C23H24N2O

Molecular Weight: 344.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccccc1

Standard InChI:  InChI=1S/C23H24N2O/c26-22(16-7-2-1-3-8-16)11-6-14-25-17-12-13-21(25)23-18-9-4-5-10-19(18)24-20(23)15-17/h1-5,7-10,17,21,24H,6,11-15H2

Standard InChI Key:  REORQBPIKFRAOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA37010

   4-(9,15-Diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-phenylbutan-1-one

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

Calculated Properties

Molecular Weight: 344.46

Molecular Weight (Monoisotopic): 344.1889

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 36.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 4.03

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.36

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