3-(5-(3-(4-chlorobenzyloxy)phenyl)-1-(3-methylbenzylamino)pentylidene)-5-(hydroxymethyl)furan-2,4(3H,5H)-dione

ID: ALA3260372

PubChem CID: 136498874

Max Phase: Preclinical

Molecular Formula: C31H32ClNO5

Molecular Weight: 534.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN/C(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2\C(=O)OC(CO)C2=O)c1

Standard InChI:  InChI=1S/C31H32ClNO5/c1-21-6-4-9-24(16-21)18-33-27(29-30(35)28(19-34)38-31(29)36)11-3-2-7-22-8-5-10-26(17-22)37-20-23-12-14-25(32)15-13-23/h4-6,8-10,12-17,28,33-34H,2-3,7,11,18-20H2,1H3/b29-27-

Standard InChI Key:  PYSZHWWEKGUFSS-OHYPFYFLSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3260372

   ---

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

Calculated Properties

Molecular Weight: 534.05

Molecular Weight (Monoisotopic): 533.1969

AlogP: 5.47

#Rotatable Bonds: 12

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.41

CX Basic pKa: ┄

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.31

References

1. Thuaud F, Kojima S, Hirai G, Oonuma K, Tsuchiya A, Uchida T, Tsuchimoto T, Sodeoka M..  (2014)  RE12 derivatives displaying Vaccinia H1-related phosphatase (VHR) inhibition in the presence of detergent and their anti-proliferative activity against HeLa cells.,  22  (9): [PMID:24702858] [10.1016/j.bmc.2014.03.012]

Source

Source(1):

• Scientific Literature