2-(cyclopenta-1,3-dienylmethyl)-N-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1-oxo-3-thioxo-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

ID: ALA4550547

Chembl Id: CHEMBL4550547

PubChem CID: 132183841

Max Phase: Preclinical

Molecular Formula: C25H22N2O4S

Molecular Weight: 446.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1COc2ccccc2O1)c1ccc2c(c1)C(=O)N(CC1=CC=CC1)C(=S)C2

Standard InChI:  InChI=1S/C25H22N2O4S/c28-24(26-13-19-15-30-21-7-3-4-8-22(21)31-19)18-10-9-17-12-23(32)27(25(29)20(17)11-18)14-16-5-1-2-6-16/h1-5,7-11,19H,6,12-15H2,(H,26,28)

Standard InChI Key:  WSHGYSCRZLGAQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4550547

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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: 446.53

Molecular Weight (Monoisotopic): 446.1300

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: -0.35

References

1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(1):

• Scientific Literature