6-morpholino-N-((2-(thiophen-2-yl)thiazol-4-yl)methyl)pyridine-3-sulfonamide

ID: ALA4591779

PubChem CID: 2738742

Max Phase: Preclinical

Molecular Formula: C17H18N4O3S3

Molecular Weight: 422.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(N2CCOCC2)nc1

Standard InChI:  InChI=1S/C17H18N4O3S3/c22-27(23,14-3-4-16(18-11-14)21-5-7-24-8-6-21)19-10-13-12-26-17(20-13)15-2-1-9-25-15/h1-4,9,11-12,19H,5-8,10H2

Standard InChI Key:  ZBACUFJHKRZWAR-UHFFFAOYSA-N

Molfile:  

 
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    5.2449  -10.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319  -10.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310  -11.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441  -11.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4591779

   6-morpholin-4-yl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyridine-3-sulfonamide

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: 422.56

Molecular Weight (Monoisotopic): 422.0541

AlogP: 2.58

#Rotatable Bonds: 6

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.19

CX Basic pKa: 2.31

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -3.03

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data