SID26662542

ID: ALA3198798

Chembl Id: CHEMBL3198798

PubChem CID: 9560721

Max Phase: Preclinical

Molecular Formula: C21H26N4O4

Molecular Weight: 398.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(/C=N/NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc2c1

Standard InChI:  InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-11-5-6-18(25)19(26)24-22-13-15-8-7-14-12-16(28-4)9-10-17(14)23-15/h7-10,12-13,18H,5-6,11H2,1-4H3,(H,24,26)/b22-13+/t18-/m0/s1

Standard InChI Key:  FAXBZXUXCWXEDI-ZFJBLLOBSA-N

Alternative Forms

1. Parent:

   

   ALA3198798

   (S)-2-[1-(6-Methoxy-quinolin-2-yl)-meth-(E)-ylidene-hydrazinocarbonyl]-pyrrolidine-1-carboxylic acid tert-butyl ester

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: 398.46

Molecular Weight (Monoisotopic): 398.1954

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 93.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.61

CX Basic pKa: 2.52

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays