SID89855461

ID: ALA1719626

Chembl Id: CHEMBL1719626

PubChem CID: 97976

Max Phase: Preclinical

Molecular Formula: C16H26N4O4

Molecular Weight: 338.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1

Standard InChI:  InChI=1S/C16H26N4O4/c1-8-5-9(2)14(19-20-16(17)24)11(6-8)12(21)7-10-3-4-13(22)18-15(10)23/h8-12,21H,3-7H2,1-2H3,(H3,17,20,24)(H,18,22,23)

Standard InChI Key:  GDXCTNPDYIIQKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1719626

   Hydrazinecarboxamide, 2-[2-[2-(2,6-dioxo-3-piperidinyl)-1-hydroxyethyl]-4,6-dimethylcyclohexylidene]-

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: 338.41

Molecular Weight (Monoisotopic): 338.1954

AlogP: 0.50

#Rotatable Bonds: 4

Polar Surface Area: 133.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: 1.28

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: 0.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays