ID: ALA5174433

Max Phase: Preclinical

Molecular Formula: C24H20F2N6

Molecular Weight: 430.46

Representations

Canonical SMILES:  Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12

Standard InChI:  InChI=1S/C24H20F2N6/c1-13-2-3-20(26)22-21(13)30-24(31-22)19-11-29-10-18(23(19)32-5-4-17(28)12-32)15-6-14(9-27)7-16(25)8-15/h2-3,6-8,10-11,17H,4-5,12,28H2,1H3,(H,30,31)/t17-/m0/s1

Standard InChI Key:  UJNUFHFWKHCQNO-KRWDZBQOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 430.46

Molecular Weight (Monoisotopic): 430.1718

AlogP: 4.29

#Rotatable Bonds: 3

Polar Surface Area: 94.62

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.18

CX Basic pKa: 9.58

CX LogP: 3.12

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.20

References

1. Zhao J, Wang S, Hee Kim S, Han S, Rico-Bautista E, Sturchler E, Nguyen J, Tan H, Staley C, Karin Kusnetzow A, Betz SF, Johns M, Goulet L, Luo R, Fowler M, Athanacio J, Markison S, Scott Struthers R, Zhu Y..  (2022)  Discovery of 4-(3-aminopyrrolidinyl)-3-aryl-5-(benzimidazol-2-yl)-pyridines as potent and selective SST5 agonists for the treatment of congenital hyperinsulinism.,  71  [PMID:35605837] [10.1016/j.bmcl.2022.128807]

Source

Source(1):

• Scientific Literature