SID14742704

ID: ALA3196552

Chembl Id: CHEMBL3196552

PubChem CID: 135440842

Max Phase: Preclinical

Molecular Formula: C20H26N2O4

Molecular Weight: 358.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O

Standard InChI:  InChI=1S/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,24H,5-6,11,21H2,1-4H3/b22-14+

Standard InChI Key:  HYMFXVNMIAPJKO-HYARGMPZSA-N

Alternative Forms

1. Parent:

   

   ALA3196552

   ---

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: 358.44

Molecular Weight (Monoisotopic): 358.1893

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 101.98

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.31

CX Basic pKa: 4.29

CX LogP: 2.62

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: 0.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays