4-(2-hydroxy-3-nitropropyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-one

ID: ALA4577791

Chembl Id: CHEMBL4577791

PubChem CID: 76287689

Max Phase: Preclinical

Molecular Formula: C22H20N4O4S

Molecular Weight: 436.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(CC(O)C[N+](=O)[O-])c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C22H20N4O4S/c1-14-6-8-15(9-7-14)20-13-31-21(23-20)12-25-22(28)18-5-3-2-4-17(18)19(24-25)10-16(27)11-26(29)30/h2-9,13,16,27H,10-12H2,1H3

Standard InChI Key:  ATIVLFNJLUYBNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4577791

   4-(2-Hydroxy-3-nitropropyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phthalazin-1-one

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: 436.49

Molecular Weight (Monoisotopic): 436.1205

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 111.15

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.17

CX Basic pKa: 2.10

CX LogP: 3.40

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.54

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data