N-(3-(Thiophene-2-carboxamido)benzyl)-3-benzyloxythieno[2,3-c]pyridine-2-carboxamide

ID: ALA4790058

Chembl Id: CHEMBL4790058

PubChem CID: 162670076

Max Phase: Preclinical

Molecular Formula: C29H21N3O3S2

Molecular Weight: 523.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1

Standard InChI:  InChI=1S/C29H21N3O3S2/c30-16-20-11-12-23-25(15-20)37-27(26(23)35-18-19-6-2-1-3-7-19)29(34)31-17-21-8-4-9-22(14-21)32-28(33)24-10-5-13-36-24/h1-15H,17-18H2,(H,31,34)(H,32,33)

Standard InChI Key:  YPNCNELXOCCEGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790058

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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: 523.64

Molecular Weight (Monoisotopic): 523.1024

AlogP: 6.60

#Rotatable Bonds: 8

Polar Surface Area: 91.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.86

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

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