ID: ALA4638292

Max Phase: Preclinical

Molecular Formula: C22H22N6O3

Molecular Weight: 418.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1

Standard InChI:  InChI=1S/C22H22N6O3/c23-20-19(26-16(13-25-20)14-4-2-1-3-5-14)21(29)27-17-12-24-9-6-18(17)28-10-7-15(8-11-28)22(30)31/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,25)(H,27,29)(H,30,31)

Standard InChI Key:  HZCOFZVJMJRKIB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 418.46

Molecular Weight (Monoisotopic): 418.1753

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 134.33

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.70

CX Basic pKa: 8.02

CX LogP: 1.21

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.13

References

1. Liu YA, Jin Q, Zou Y, Ding Q, Yan S, Wang Z, Hao X, Nguyen B, Zhang X, Pan J, Mo T, Jacobsen K, Lam T, Wu TY, Petrassi HM, Bursulaya B, DiDonato M, Gordon WP, Liu B, Baaten J, Hill R, Nguyen-Tran V, Qiu M, Zhang YQ, Kamireddy A, Espinola S, Deaton L, Ha S, Harb G, Jia Y, Li J, Shen W, Schumacher AM, Colman K, Glynne R, Pan S, McNamara P, Laffitte B, Meeusen S, Molteni V, Loren J..  (2020)  Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.,  63  (6): [PMID:32077280] [10.1021/acs.jmedchem.9b01624]

2. Kumar K, Suebsuwong C, Wang P, Garcia-Ocana A, Stewart AF, DeVita RJ..  (2021)  DYRK1A Inhibitors as Potential Therapeutics for β-Cell Regeneration for Diabetes.,  64  (6.0): [PMID:33682417] [10.1021/acs.jmedchem.0c02050]

Source

Source(1):

• Scientific Literature