ID: ALA5189489

Max Phase: Preclinical

Molecular Formula: C24H22Cl2N6O3

Molecular Weight: 513.39

Representations

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4ncccc4Cl)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C24H22Cl2N6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-19(16)26)21-18(25)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-

Standard InChI Key:  VQTNVISLBLAEJQ-SGNKCFNYSA-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: 513.39

Molecular Weight (Monoisotopic): 512.1130

AlogP: 3.57

#Rotatable Bonds: 5

Polar Surface Area: 117.18

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 3.30

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.77

References

1. Tesch R, Rak M, Raab M, Berger LM, Kronenberger T, Joerger AC, Berger BT, Abdi I, Hanke T, Poso A, Strebhardt K, Sanhaji M, Knapp S..  (2021)  Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.,  64  (12.0): [PMID:34086472] [10.1021/acs.jmedchem.0c02144]

Source

Source(1):

• Scientific Literature