ID: ALA2069513

Max Phase: Preclinical

Molecular Formula: C27H30N6O

Molecular Weight: 454.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1

Standard InChI:  InChI=1S/C27H30N6O/c1-28-27(34)33-13-11-18(12-14-33)24-25-20(19-9-5-6-10-21(19)30-25)15-22(31-24)26-29-16-23(32-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,30-31H,11-15H2,1H3,(H,28,34)(H,29,32)/t22-,24?/m1/s1

Standard InChI Key:  XHIMQCYKHSICAY-LETIRJCYSA-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: 454.58

Molecular Weight (Monoisotopic): 454.2481

AlogP: 4.54

#Rotatable Bonds: 3

Polar Surface Area: 88.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa: 7.19

CX LogP: 3.18

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.46

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