ID: ALA473763

Max Phase: Preclinical

Molecular Formula: C29H32ClF2N3O

Molecular Weight: 475.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl

Standard InChI:  InChI=1S/C29H31F2N3O.ClH/c1-32(14-12-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26)15-13-29(35)34-18-16-33(17-19-34)21-10-11-27(30)28(31)20-21;/h2-11,20,26H,12-19H2,1H3;1H

Standard InChI Key:  MJIOKZJYJYOUKX-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: 475.58

Molecular Weight (Monoisotopic): 475.2435

AlogP: 5.14

#Rotatable Bonds: 7

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.54

CX LogP: 5.12

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.30

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