ID: ALA5187267

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O4

Molecular Weight: 508.97

Representations

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4cccc(OC)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C25H25ClN6O4/c1-28-25-29-10-15-8-18(24(33)32(23(15)31-25)11-22-35-12-16(27)13-36-22)17-7-6-14(9-19(17)26)20-4-3-5-21(30-20)34-2/h3-10,16,22H,11-13,27H2,1-2H3,(H,28,29,31)/t16-,22-

Standard InChI Key:  RVDALFWFYZMJSN-CIEDQVTBSA-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: 508.97

Molecular Weight (Monoisotopic): 508.1626

AlogP: 2.92

#Rotatable Bonds: 6

Polar Surface Area: 126.41

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 3.13

CX LogD: 1.53

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

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