ID: ALA3672842

Max Phase: Preclinical

Molecular Formula: C31H42N4O3

Molecular Weight: 518.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)

Standard InChI Key:  ZXYWTCVDQLRSRJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 518.70

Molecular Weight (Monoisotopic): 518.3257

AlogP: 3.93

#Rotatable Bonds: 6

Polar Surface Area: 77.67

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 9.16

CX LogP: 3.04

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.57

Np Likeness Score: -0.96

References

1.  (2015)  Substituted benzene compounds, 

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(2):

• Scientific Literature
• BindingDB Database