3-((2-(9H-xanthen-9-yl)ethyl)(methyl)amino)-1-(4-(benzo[c][1,2,5]oxadiazol-5-yl)piperazin-1-yl)propan-1-one

ID: ALA540705

Chembl Id: CHEMBL540705

PubChem CID: 44565159

Max Phase: Preclinical

Molecular Formula: C29H31N5O3

Molecular Weight: 497.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C29H31N5O3/c1-32(14-12-22-23-6-2-4-8-27(23)36-28-9-5-3-7-24(22)28)15-13-29(35)34-18-16-33(17-19-34)21-10-11-25-26(20-21)31-37-30-25/h2-11,20,22H,12-19H2,1H3

Standard InChI Key:  YAIYSBKFCCWZJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA540705

   1-[4-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]-3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]propan-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: 497.60

Molecular Weight (Monoisotopic): 497.2427

AlogP: 4.52

#Rotatable Bonds: 7

Polar Surface Area: 74.94

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 4.04

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.10

References

1. Troxler T, Hurth K, Mattes H, Prashad M, Schoeffter P, Langenegger D, Enz A, Hoyer D..  (2009)  Discovery of novel non-peptidic beta-alanine piperazine amide derivatives and their optimization to achiral, easily accessible, potent and selective somatostatin sst1 receptor antagonists.,  19  (5): [PMID:19208473] [10.1016/j.bmcl.2009.01.072]

Source

Source(1):

• Scientific Literature