SID847207

ID: ALA1508313

Chembl Id: CHEMBL1508313

PubChem CID: 649608

Max Phase: Preclinical

Molecular Formula: C18H24N2O7

Molecular Weight: 290.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(C)C)c12.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C16H22N2O3.C2H2O4/c1-6-21-16(20)14-10(2)18(5)12-7-8-13(19)11(15(12)14)9-17(3)4;3-1(4)2(5)6/h7-8,19H,6,9H2,1-5H3;(H,3,4)(H,5,6)

Standard InChI Key:  DNYPDOLWYVIBHD-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: 290.36

Molecular Weight (Monoisotopic): 290.1630

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 54.70

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.79

CX Basic pKa: 9.69

CX LogP: 1.26

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays