ID: ALA3421845

Max Phase: Preclinical

Molecular Formula: C18H22N4O

Molecular Weight: 310.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1

Standard InChI:  InChI=1S/C18H22N4O/c1-10-20-14-7-5-4-6-11(14)16(21-10)18(2,3)22-17(23)15-12-8-19-9-13(12)15/h4-7,12-13,15,19H,8-9H2,1-3H3,(H,22,23)/t12-,13+,15+

Standard InChI Key:  LQCKJXUIGFQXBA-NHAGDIPZSA-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: 310.40

Molecular Weight (Monoisotopic): 310.1794

AlogP: 1.75

#Rotatable Bonds: 3

Polar Surface Area: 66.91

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa: 10.95

CX LogP: 1.37

CX LogD: -1.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.58

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