2,2'-(5,5'-methylenebis(benzofuran-5,2-diyl))bis(3-ethyl-1,3-thiazinan-4-one)

ID: ALA4537903

PubChem CID: 155549023

Max Phase: Preclinical

Molecular Formula: C29H30N2O4S2

Molecular Weight: 534.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1C(=O)CCSC1c1cc2cc(Cc3ccc4oc(C5SCCC(=O)N5CC)cc4c3)ccc2o1

Standard InChI:  InChI=1S/C29H30N2O4S2/c1-3-30-26(32)9-11-36-28(30)24-16-20-14-18(5-7-22(20)34-24)13-19-6-8-23-21(15-19)17-25(35-23)29-31(4-2)27(33)10-12-37-29/h5-8,14-17,28-29H,3-4,9-13H2,1-2H3

Standard InChI Key:  JCBLJPFEMPIWEP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537903

   ---

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: 534.70

Molecular Weight (Monoisotopic): 534.1647

AlogP: 6.74

#Rotatable Bonds: 6

Polar Surface Area: 66.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -0.15

References

1. Hwu JR, Huang WC, Lin SY, Tan KT, Hu YC, Shieh FK, Bachurin SO, Ustyugov A, Tsay SC..  (2019)  Chikungunya virus inhibition by synthetic coumarin-guanosine conjugates.,  166  [PMID:30703657] [10.1016/j.ejmech.2019.01.037]

Source

Source(1):

• Scientific Literature