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

ID: ALA284928

Chembl Id: CHEMBL284928

PubChem CID: 15646159

Max Phase: Preclinical

Molecular Formula: C21H22N2OS

Molecular Weight: 350.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1cccs1

Standard InChI:  InChI=1S/C21H22N2OS/c24-19(20-8-4-12-25-20)7-3-11-23-14-9-10-18(23)21-15-5-1-2-6-16(15)22-17(21)13-14/h1-2,4-6,8,12,14,18,22H,3,7,9-11,13H2

Standard InChI Key:  GZLRSKHJKSOBOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA284928

   4-(9,15-Diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-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: 350.49

Molecular Weight (Monoisotopic): 350.1453

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 36.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 3.94

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.92

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