4-(3-amino-2-hydroxypropyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-one

ID: ALA4442569

Chembl Id: CHEMBL4442569

PubChem CID: 90231713

Max Phase: Preclinical

Molecular Formula: C22H22N4O2S

Molecular Weight: 406.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(CC(O)CN)c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C22H22N4O2S/c1-14-6-8-15(9-7-14)20-13-29-21(24-20)12-26-22(28)18-5-3-2-4-17(18)19(25-26)10-16(27)11-23/h2-9,13,16,27H,10-12,23H2,1H3

Standard InChI Key:  NVFIIJWVYVQPNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442569

   4-(3-Amino-2-hydroxypropyl)-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: 406.51

Molecular Weight (Monoisotopic): 406.1463

AlogP: 2.74

#Rotatable Bonds: 6

Polar Surface Area: 94.03

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.43

CX LogP: 2.74

CX LogD: 0.75

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.36

References

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

Source

Source(1):

• Patent Bioactivity Data