ID: ALA5190624

Max Phase: Preclinical

Molecular Formula: C23H21Cl2N7O

Molecular Weight: 482.38

Representations

Canonical SMILES:  N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccnc(N[C@@H]3CCN(C(=O)C4CC4)C3)n2)n1

Standard InChI:  InChI=1S/C23H21Cl2N7O/c24-18-4-3-15(11-19(18)25)20-12-16(5-8-26)30-32(20)21-6-9-27-23(29-21)28-17-7-10-31(13-17)22(33)14-1-2-14/h3-4,6,9,11-12,14,17H,1-2,5,7,10,13H2,(H,27,28,29)/t17-/m1/s1

Standard InChI Key:  IHKVJMUPCKDKOP-QGZVFWFLSA-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: 482.38

Molecular Weight (Monoisotopic): 481.1185

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 99.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 5.27

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.94

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