ID: ALA2069501

Max Phase: Preclinical

Molecular Formula: C26H30N4O2

Molecular Weight: 430.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCC1(COCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21

Standard InChI:  InChI=1S/C26H30N4O2/c1-3-31-16-26(17-32-4-2)24-20(19-12-8-9-13-21(19)28-24)14-22(30-26)25-27-15-23(29-25)18-10-6-5-7-11-18/h5-13,15,22,28,30H,3-4,14,16-17H2,1-2H3,(H,27,29)/t22-/m1/s1

Standard InChI Key:  JGAPWJRMEQDHGG-JOCHJYFZSA-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: 430.55

Molecular Weight (Monoisotopic): 430.2369

AlogP: 4.71

#Rotatable Bonds: 8

Polar Surface Area: 74.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa: 6.02

CX LogP: 4.12

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: 0.04

References

1. Pasternak A, Feng Z, de Jesus R, Ye Z, He S, Dobbelaar P, Bradley SA, Chicchi GG, Tsao KL, Trusca D, Eiermann GJ, Li C, Feng Y, Wu M, Shao Q, Zhang BB, Nargund R, Mills SG, Howard AD, Yang L, Zhou YP..  (2012)  Stimulation of Glucose-Dependent Insulin Secretion by a Potent, Selective sst3 Antagonist.,  3  (4): [PMID:24900466] [10.1021/ml200272z]

Source

Source(1):

• Scientific Literature