2-{(R)-3-[2-(2-Phenylamino-pyridin-4-yl)-thieno[3,2-d]pyrimidin-4-ylamino]-pyrrolidin-1-yl}-acetamide

ID: ALA3728958

PubChem CID: 89587194

Max Phase: Preclinical

Molecular Formula: C23H23N7OS

Molecular Weight: 445.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CN1CC[C@@H](Nc2nc(-c3ccnc(Nc4ccccc4)c3)nc3ccsc23)C1

Standard InChI:  InChI=1S/C23H23N7OS/c24-19(31)14-30-10-7-17(13-30)27-23-21-18(8-11-32-21)28-22(29-23)15-6-9-25-20(12-15)26-16-4-2-1-3-5-16/h1-6,8-9,11-12,17H,7,10,13-14H2,(H2,24,31)(H,25,26)(H,27,28,29)/t17-/m1/s1

Standard InChI Key:  JRBWEOQURXGOGJ-QGZVFWFLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3728958

   2-{(R)-3-[2-(2-Phenylamino-pyridin-4-yl)-thieno[3,2-d]pyrimidin-4ylamino]pyrrolidin-1-yl}-acetamide

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: 445.55

Molecular Weight (Monoisotopic): 445.1685

AlogP: 3.47

#Rotatable Bonds: 7

Polar Surface Area: 109.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.88

CX LogP: 3.21

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -2.09

References

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

Source

Source(1):

• Patent Bioactivity Data