ID: ALA5203667

Max Phase: Preclinical

Molecular Formula: C37H49N5O3

Molecular Weight: 611.83

Representations

Canonical SMILES:  CCN(c1cc(-c2ccc(N3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C37H49N5O3/c1-5-42(30-14-20-45-21-15-30)35-23-28(27-10-12-29(13-11-27)41-18-16-40(4)17-19-41)22-33(25(35)2)36(43)38-24-34-32-9-7-6-8-31(32)26(3)39-37(34)44/h10-13,22-23,30H,5-9,14-21,24H2,1-4H3,(H,38,43)(H,39,44)

Standard InChI Key:  ZDSWQEAIASOXHE-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: 611.83

Molecular Weight (Monoisotopic): 611.3835

AlogP: 5.22

#Rotatable Bonds: 8

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.88

CX Basic pKa: 7.89

CX LogP: 4.35

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.36

Np Likeness Score: -1.02

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