N-(3-(Thiophene-2-carboxamido)benzyl)-3-benzyloxy-5-diethylaminobenzothiophene-2-carboxamide

ID: ALA4793738

Chembl Id: CHEMBL4793738

PubChem CID: 162673642

Max Phase: Preclinical

Molecular Formula: C32H31N3O3S2

Molecular Weight: 569.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C32H31N3O3S2/c1-3-35(4-2)25-15-16-27-26(19-25)29(38-21-22-10-6-5-7-11-22)30(40-27)32(37)33-20-23-12-8-13-24(18-23)34-31(36)28-14-9-17-39-28/h5-19H,3-4,20-21H2,1-2H3,(H,33,37)(H,34,36)

Standard InChI Key:  JKAIIHVUZRLPKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793738

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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: 569.75

Molecular Weight (Monoisotopic): 569.1807

AlogP: 7.57

#Rotatable Bonds: 11

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.03

CX LogP: 7.17

CX LogD: 7.17

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.82

References

1. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H.  (2020)  Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family.,  204  [PMID:32717481] [10.1016/j.ejmech.2020.112553]

Source

Source(1):

• Scientific Literature