SID26729800

ID: ALA1422005

Chembl Id: CHEMBL1422005

PubChem CID: 2742397

Max Phase: Preclinical

Molecular Formula: C23H21N3O3S

Molecular Weight: 419.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12

Standard InChI:  InChI=1S/C23H21N3O3S/c1-3-29-22(27)12-19-17-6-4-5-7-18(17)23(28)26(25-19)13-21-24-20(14-30-21)16-10-8-15(2)9-11-16/h4-11,14H,3,12-13H2,1-2H3

Standard InChI Key:  UDZNHPYAZSXRTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1422005

   Ethyl 2-(3-{[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl}-4-oxo-3,4-dihydrophthalazin-1-yl)acetate

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: 419.51

Molecular Weight (Monoisotopic): 419.1304

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 74.08

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.10

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

2.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data