3-Methoxy-N-{4-[4-((R)-pyrrolidin-3-ylamino)-thieno[3,2-d]pyrimidin-2-yl]-pyridin-2-yl}-benzamide

ID: ALA3731535

PubChem CID: 89596374

Max Phase: Preclinical

Molecular Formula: C23H22N6O2S

Molecular Weight: 446.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)c1

Standard InChI:  InChI=1S/C23H22N6O2S/c1-31-17-4-2-3-15(11-17)23(30)28-19-12-14(5-9-25-19)21-27-18-7-10-32-20(18)22(29-21)26-16-6-8-24-13-16/h2-5,7,9-12,16,24H,6,8,13H2,1H3,(H,25,28,30)(H,26,27,29)/t16-/m1/s1

Standard InChI Key:  HAVCMPJFCGPNOC-MRXNPFEDSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3731535

   3-methoxy-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyridin-2-yl]benzamide

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: 446.54

Molecular Weight (Monoisotopic): 446.1525

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 101.06

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 3.64

CX LogD: 0.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.73

References

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

Source

Source(1):

• Patent Bioactivity Data