Thiophene-2-carboxylic acid{4-[4-((3S,4S)-4-hydroxy-pyrrolidin-3-ylamino)-thieno[3,2-d]pyrimidin-2-yl]-pyridin-2-yl}-amide

ID: ALA3730182

PubChem CID: 89596270

Max Phase: Preclinical

Molecular Formula: C20H18N6O2S2

Molecular Weight: 438.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(-c2nc(N[C@H]3CNC[C@@H]3O)c3sccc3n2)ccn1)c1cccs1

Standard InChI:  InChI=1S/C20H18N6O2S2/c27-14-10-21-9-13(14)24-19-17-12(4-7-30-17)23-18(26-19)11-3-5-22-16(8-11)25-20(28)15-2-1-6-29-15/h1-8,13-14,21,27H,9-10H2,(H,22,25,28)(H,23,24,26)/t13-,14-/m0/s1

Standard InChI Key:  PANQXVXSWCKSOI-KBPBESRZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3730182

   N-[4-[4-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyridin-2-yl]thiophene-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.54

Molecular Weight (Monoisotopic): 438.0933

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 112.06

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: 9.59

CX LogP: 3.04

CX LogD: 0.87

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.68

References

1.  (2013)  Thienopyrimidine inhibitors of atypical protein kinase C, 

Source

Source(1):

• Patent Bioactivity Data