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

ID: ALA3260374

PubChem CID: 136498876

Max Phase: Preclinical

Molecular Formula: C32H32F3NO5

Molecular Weight: 567.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2\C(=O)OC(CO)C2=O)c1

Standard InChI:  InChI=1S/C32H32F3NO5/c1-21-7-6-8-23(17-21)18-36-26(29-30(38)28(19-37)41-31(29)39)11-4-2-9-24-10-3-5-12-27(24)40-20-22-13-15-25(16-14-22)32(33,34)35/h3,5-8,10,12-17,28,36-37H,2,4,9,11,18-20H2,1H3/b29-26-

Standard InChI Key:  XYDRKQFLJWNYCK-WCTVFOPTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3260374

   ---

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: 567.60

Molecular Weight (Monoisotopic): 567.2233

AlogP: 5.84

#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: 7.00

CX LogD: 7.00

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -0.37

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