ID: ALA5197902

Max Phase: Preclinical

Molecular Formula: C34H44N6O5

Molecular Weight: 616.76

Representations

Canonical SMILES:  CCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1

Standard InChI:  InChI=1S/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/t34-/m1/s1

Standard InChI Key:  OMRNALVBPNPCDM-UUWRZZSWSA-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: 616.76

Molecular Weight (Monoisotopic): 616.3373

AlogP: 3.25

#Rotatable Bonds: 8

Polar Surface Area: 112.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.64

CX Basic pKa: 7.77

CX LogP: 2.88

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.39

Np Likeness Score: -1.34

References

1. Zeng J, Zhang J, Sun Y, Wang J, Ren C, Banerjee S, Ouyang L, Wang Y..  (2022)  Targeting EZH2 for cancer therapy: From current progress to novel strategies.,  238  [PMID:35569264] [10.1016/j.ejmech.2022.114419]

2. Xia J, Li J, Tian L, Ren X, Liu C, Liang C..  (2022)  Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects.,  65  (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047]

Source

Source(1):

• Scientific Literature