ID: ALA4554286

Max Phase: Preclinical

Molecular Formula: C34H45N7O2

Molecular Weight: 583.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C

Standard InChI:  InChI=1S/C34H45N7O2/c1-7-8-9-25-16-24(6)38-34(43)29(25)20-36-33(42)28-17-27(18-31-30(28)21-37-41(31)23(4)5)26-10-11-32(35-19-26)40-14-12-39(13-15-40)22(2)3/h10-11,16-19,21-23H,7-9,12-15,20H2,1-6H3,(H,36,42)(H,38,43)

Standard InChI Key:  QRXGHSLAMRXUGY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 583.78

Molecular Weight (Monoisotopic): 583.3635

AlogP: 5.48

#Rotatable Bonds: 10

Polar Surface Area: 99.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.63

CX Basic pKa: 8.06

CX LogP: 4.45

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -1.51

References

1. Yang X, Li F, Konze KD, Meslamani J, Ma A, Brown PJ, Zhou MM, Arrowsmith CH, Kaniskan HÜ, Vedadi M, Jin J..  (2016)  Structure-Activity Relationship Studies for Enhancer of Zeste Homologue 2 (EZH2) and Enhancer of Zeste Homologue 1 (EZH1) Inhibitors.,  59  (16): [PMID:27468126] [10.1021/acs.jmedchem.6b00855]

Source

Source(1):

• Scientific Literature