1-(4,5-Bis(4-(furan-3-yl)phenyl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine

ID: ALA4513688

PubChem CID: 155539039

Max Phase: Preclinical

Molecular Formula: C31H30N2O2S

Molecular Weight: 494.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(-c4ccoc4)cc3)cc2)co1

Standard InChI:  InChI=1S/C31H30N2O2S/c1-5-25(6-2-23(1)27-11-15-34-20-27)30-17-29(19-33-18-22-9-13-32-14-10-22)36-31(30)26-7-3-24(4-8-26)28-12-16-35-21-28/h1-8,11-12,15-17,20-22,32-33H,9-10,13-14,18-19H2

Standard InChI Key:  HYFPEYVTCZZGEB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513688

   ---

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

Calculated Properties

Molecular Weight: 494.66

Molecular Weight (Monoisotopic): 494.2028

AlogP: 7.69

#Rotatable Bonds: 8

Polar Surface Area: 50.34

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.52

CX LogP: 6.41

CX LogD: 1.11

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.13

References

1. Wu F, Hua Y, Kaochar S, Nie S, Lin YL, Yao Y, Wu J, Wu X, Fu X, Schiff R, Davis CM, Robertson M, Ehli EA, Coarfa C, Mitsiades N, Song Y..  (2020)  Discovery, Structure-Activity Relationship, and Biological Activity of Histone-Competitive Inhibitors of Histone Acetyltransferases P300/CBP.,  63  (9): [PMID:32314924] [10.1021/acs.jmedchem.9b02164]

Source

Source(1):

• Scientific Literature