ID: ALA4064933

Max Phase: Preclinical

Molecular Formula: C28H27N3O6

Molecular Weight: 501.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCc4ccc(/C=C/C(=O)NO)cc4)c(C)c3)nc2c1

Standard InChI:  InChI=1S/C28H27N3O6/c1-16-11-20(27-29-22-13-21(35-3)14-23(36-4)25(22)28(33)30-27)12-17(2)26(16)37-15-19-7-5-18(6-8-19)9-10-24(32)31-34/h5-14,34H,15H2,1-4H3,(H,31,32)(H,29,30,33)/b10-9+

Standard InChI Key:  YPPHKOZBXPGXBA-MDZDMXLPSA-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: 501.54

Molecular Weight (Monoisotopic): 501.1900

AlogP: 4.32

#Rotatable Bonds: 8

Polar Surface Area: 122.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.31

CX Basic pKa: 2.78

CX LogP: 4.26

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.27

References

1. Shao M, He L, Zheng L, Huang L, Zhou Y, Wang T, Chen Y, Shen M, Wang F, Yang Z, Chen L..  (2017)  Structure-based design, synthesis and in vitro antiproliferative effects studies of novel dual BRD4/HDAC inhibitors.,  27  (17): [PMID:28765013] [10.1016/j.bmcl.2017.07.054]

Source

Source(1):

• Scientific Literature