(Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-[1-(piperazin-1-yl)ethyl]benzofuran-3(2H)-one

ID: ALA3735890

Chembl Id: CHEMBL3735890

PubChem CID: 136380901

Max Phase: Preclinical

Molecular Formula: C22H23N5O3

Molecular Weight: 405.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O

Standard InChI:  InChI=1S/C22H23N5O3/c1-13(27-10-8-23-9-11-27)19-17(29-2)6-5-15-20(28)18(30-21(15)19)12-16-14-4-3-7-24-22(14)26-25-16/h3-7,12-13,23H,8-11H2,1-2H3,(H,24,25,26)/b18-12-

Standard InChI Key:  YMZURUFTCLYPGO-PDGQHHTCSA-N

Alternative Forms

1. Parent:

   

   ALA3735890

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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: 405.46

Molecular Weight (Monoisotopic): 405.1801

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 92.37

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.92

CX Basic pKa: 9.10

CX LogP: 1.47

CX LogD: -0.13

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.71

References

1. Nakano H, Hasegawa T, Saito N, Furukawa K, Mukaida N, Kojima H, Okabe T, Nagano T..  (2015)  Design and synthesis of an in vivo-efficacious PIM3 kinase inhibitor as a candidate anti-pancreatic cancer agent.,  25  (24): [PMID:26547690] [10.1016/j.bmcl.2015.10.098]

Source

Source(1):

• Scientific Literature