ID: ALA4282834

Max Phase: Preclinical

Molecular Formula: C28H27NO8

Molecular Weight: 505.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H27NO8/c1-32-25-12-18(13-26(33-2)28(25)34-3)4-10-22(30)20-6-8-21(9-7-20)35-16-27(31)29-15-19-5-11-23-24(14-19)37-17-36-23/h4-14H,15-17H2,1-3H3,(H,29,31)/b10-4+

Standard InChI Key:  KMYOAEHYUXYIDS-ONNFQVAWSA-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: 505.52

Molecular Weight (Monoisotopic): 505.1737

AlogP: 4.03

#Rotatable Bonds: 11

Polar Surface Area: 101.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.45

References

1. Shah CP, Kharkar PS..  (2018)  Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents.,  158  [PMID:30223117] [10.1016/j.ejmech.2018.09.016]

2. Silbermann K, Shah CP, Sahu NU, Juvale K, Stefan SM, Kharkar PS, Wiese M..  (2019)  Novel chalcone and flavone derivatives as selective and dual inhibitors of the transport proteins ABCB1 and ABCG2.,  164  [PMID:30594677] [10.1016/j.ejmech.2018.12.019]

Source

Source(1):

• Scientific Literature