ID: ALA5207948

Max Phase: Preclinical

Molecular Formula: C33H46F2N4O4

Molecular Weight: 600.75

Representations

Canonical SMILES:  CCN(c1cc(O[C@H]2C[C@H](N3CCCCC3)C2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCC(F)(F)CC1

Standard InChI:  InChI=1S/C33H46F2N4O4/c1-5-39(23-9-11-33(34,35)12-10-23)29-19-26(43-25-16-24(17-25)38-13-7-6-8-14-38)18-27(22(29)3)31(40)36-20-28-30(42-4)15-21(2)37-32(28)41/h15,18-19,23-25H,5-14,16-17,20H2,1-4H3,(H,36,40)(H,37,41)/t24-,25-

Standard InChI Key:  GZRNNZRRQXGVLG-SOAUALDESA-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: 600.75

Molecular Weight (Monoisotopic): 600.3487

AlogP: 5.73

#Rotatable Bonds: 10

Polar Surface Area: 86.90

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 9.10

CX LogP: 3.66

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.36

Np Likeness Score: -0.51

References

1. 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