ID: ALA5193515

Max Phase: Preclinical

Molecular Formula: C38H46N6O5

Molecular Weight: 666.82

Representations

Canonical SMILES:  CC(C)CN(CC(=O)NCCCCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1)C(=O)CNC(=O)C1COc2ccccc2C1

Standard InChI:  InChI=1S/C38H46N6O5/c1-26(2)23-44(35(46)22-41-38(48)30-21-29-11-5-8-14-33(29)49-25-30)24-34(45)39-19-9-3-4-10-20-40-37(47)28-17-15-27(16-18-28)36-31-12-6-7-13-32(31)42-43-36/h5-8,11-18,26,30H,3-4,9-10,19-25H2,1-2H3,(H,39,45)(H,40,47)(H,41,48)(H,42,43)

Standard InChI Key:  QYYMQRVJYZKVBE-UHFFFAOYSA-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: 666.82

Molecular Weight (Monoisotopic): 666.3530

AlogP: 4.49

#Rotatable Bonds: 16

Polar Surface Area: 145.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.83

CX Basic pKa: 1.65

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -1.20

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