SID24814547

ID: ALA1598934

Chembl Id: CHEMBL1598934

PubChem CID: 135401755

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-n2cc(-c3ccccc3)c3c(O)ncnc32)cc1

Standard InChI:  InChI=1S/C20H17N3O2/c1-2-25-16-10-8-15(9-11-16)23-12-17(14-6-4-3-5-7-14)18-19(23)21-13-22-20(18)24/h3-13H,2H2,1H3,(H,21,22,24)

Standard InChI Key:  HOZPPBYSLHLSKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1598934

   ---

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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.51

CX Basic pKa: 2.46

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays