ID: ALA5194407

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N8O2

Molecular Weight: 527.42

Representations

Canonical SMILES:  NC(=O)N1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1

Standard InChI:  InChI=1S/C24H24Cl2N8O2/c25-16-4-3-14(9-17(16)26)21-30-18-11-33(23(27)36)12-19(18)34(21)20-5-7-28-24(31-20)29-15-6-8-32(10-15)22(35)13-1-2-13/h3-5,7,9,13,15H,1-2,6,8,10-12H2,(H2,27,36)(H,28,29,31)/t15-/m0/s1

Standard InChI Key:  LGICVDGDWJJCIH-HNNXBMFYSA-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: 527.42

Molecular Weight (Monoisotopic): 526.1399

AlogP: 3.45

#Rotatable Bonds: 5

Polar Surface Area: 122.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.65

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.69

References

1. Zhu Y, Shuai W, Zhao M, Pan X, Pei J, Wu Y, Bu F, Wang A, Ouyang L, Wang G..  (2022)  Unraveling the Design and Discovery of c-Jun N-Terminal Kinase Inhibitors and Their Therapeutic Potential in Human Diseases.,  65  (5.0): [PMID:35200035] [10.1021/acs.jmedchem.1c01947]

Source

Source(1):

• Scientific Literature