ID: ALA5188577

Max Phase: Preclinical

Molecular Formula: C36H46N4O5

Molecular Weight: 614.79

Representations

Canonical SMILES:  CCN(c1cc(-c2ccc3c(c2)C(N2CCOCC2)CC3)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C36H46N4O5/c1-5-40(28-10-14-44-15-11-28)33-21-27(26-7-6-25-8-9-32(30(25)19-26)39-12-16-45-17-13-39)20-29(24(33)3)35(41)37-22-31-34(43-4)18-23(2)38-36(31)42/h6-7,18-21,28,32H,5,8-17,22H2,1-4H3,(H,37,41)(H,38,42)

Standard InChI Key:  REYXHNVDPHJGIC-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: 614.79

Molecular Weight (Monoisotopic): 614.3468

AlogP: 4.92

#Rotatable Bonds: 9

Polar Surface Area: 96.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.15

CX Basic pKa: 7.54

CX LogP: 3.47

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.35

Np Likeness Score: -0.64

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