ID: ALA5194766

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O3

Molecular Weight: 492.97

Representations

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4ncccc4C)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C25H25ClN6O3/c1-14-4-3-7-29-22(14)15-5-6-18(20(26)9-15)19-8-16-10-30-25(28-2)31-23(16)32(24(19)33)11-21-34-12-17(27)13-35-21/h3-10,17,21H,11-13,27H2,1-2H3,(H,28,30,31)/t17-,21-

Standard InChI Key:  JRCJXODVUXPOGA-CYWCHRQTSA-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: 492.97

Molecular Weight (Monoisotopic): 492.1677

AlogP: 3.22

#Rotatable Bonds: 5

Polar Surface Area: 117.18

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 3.21

CX LogD: 1.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.78

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