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

ID: ALA4792569

Chembl Id: CHEMBL4792569

PubChem CID: 162671486

Max Phase: Preclinical

Molecular Formula: C29H25N3O3S2

Molecular Weight: 527.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C29H25N3O3S2/c1-30-21-12-13-24-23(16-21)26(35-18-19-7-3-2-4-8-19)27(37-24)29(34)31-17-20-9-5-10-22(15-20)32-28(33)25-11-6-14-36-25/h2-16,30H,17-18H2,1H3,(H,31,34)(H,32,33)

Standard InChI Key:  IEIIPRVOFGOFPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792569

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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: 527.67

Molecular Weight (Monoisotopic): 527.1337

AlogP: 6.77

#Rotatable Bonds: 9

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -1.67

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