ID: ALA3421843

Max Phase: Preclinical

Molecular Formula: C17H22N4O

Molecular Weight: 298.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21

Standard InChI:  InChI=1S/C17H22N4O/c1-17(2,19-16(22)14-11-8-18-9-12(11)14)15-10-6-4-5-7-13(10)21(3)20-15/h4-7,11-12,14,18H,8-9H2,1-3H3,(H,19,22)/t11-,12+,14+

Standard InChI Key:  HKKUYICHOOHPHK-IMRBUKKESA-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: 298.39

Molecular Weight (Monoisotopic): 298.1794

AlogP: 1.39

#Rotatable Bonds: 3

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.21

CX Basic pKa: 10.95

CX LogP: 0.93

CX LogD: -2.14

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.74

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