ID: ALA3421842

Max Phase: Preclinical

Molecular Formula: C19H23N3O

Molecular Weight: 309.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1

Standard InChI:  InChI=1S/C19H23N3O/c1-11-8-12-6-4-5-7-13(12)17(21-11)19(2,3)22-18(23)16-14-9-20-10-15(14)16/h4-8,14-16,20H,9-10H2,1-3H3,(H,22,23)/t14-,15+,16+

Standard InChI Key:  GSKQCADKMBMWTN-ZSHCYNCHSA-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: 309.41

Molecular Weight (Monoisotopic): 309.1841

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 54.02

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa: 10.96

CX LogP: 1.38

CX LogD: -1.69

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.28

References

1. Abdel-Magid AF..  (2015)  Treating pain with somatostatin receptor subtype 4 agonists.,  6  (2): [PMID:25699156] [10.1021/ml500538a]

Source

Source(1):

• Scientific Literature