SID22415397

ID: ALA1578027

Chembl Id: CHEMBL1578027

PubChem CID: 2924169

Max Phase: Preclinical

Molecular Formula: C19H28ClNO6

Molecular Weight: 311.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCNCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C17H26ClNO2.C2H2O4/c1-5-8-19-9-10-20-11-12-21-16-7-6-14(18)13-15(16)17(2,3)4;3-1(4)2(5)6/h5-7,13,19H,1,8-12H2,2-4H3;(H,3,4)(H,5,6)

Standard InChI Key:  YMHNLOGQNWJKNF-UHFFFAOYSA-N

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: 311.85

Molecular Weight (Monoisotopic): 311.1652

AlogP: 3.81

#Rotatable Bonds: 9

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.08

CX LogP: 4.28

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays