ID: ALA5200656

Max Phase: Preclinical

Molecular Formula: C24H23ClN6O3

Molecular Weight: 478.94

Representations

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4ccccn4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C24H23ClN6O3/c1-27-24-29-10-15-8-18(17-6-5-14(9-19(17)25)20-4-2-3-7-28-20)23(32)31(22(15)30-24)11-21-33-12-16(26)13-34-21/h2-10,16,21H,11-13,26H2,1H3,(H,27,29,30)/t16-,21-

Standard InChI Key:  HPANRCQNPHMMEF-OQIWPSSASA-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: 478.94

Molecular Weight (Monoisotopic): 478.1520

AlogP: 2.92

#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: 2.69

CX LogD: 1.09

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.90

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