ID: ALA474345

Max Phase: Preclinical

Molecular Formula: C31H34N4O3

Molecular Weight: 510.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C31H34N4O3/c1-2-17-32(18-15-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30)19-16-31(36)34-22-20-33(21-23-34)24-11-13-25(14-12-24)35(37)38/h2-14,30H,1,15-23H2

Standard InChI Key:  SQUYHZPNXSPNTJ-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: 510.64

Molecular Weight (Monoisotopic): 510.2631

AlogP: 5.32

#Rotatable Bonds: 10

Polar Surface Area: 69.93

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.21

CX LogP: 5.51

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.20

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