SID24827276

ID: ALA1481784

Chembl Id: CHEMBL1481784

PubChem CID: 16195995

Max Phase: Preclinical

Molecular Formula: C21H27NO7

Molecular Weight: 315.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/c1ccc(OCCCCNCc2ccco2)c(OC)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C19H25NO3.C2H2O4/c1-3-7-16-9-10-18(19(14-16)21-2)23-12-5-4-11-20-15-17-8-6-13-22-17;3-1(4)2(5)6/h3,6-10,13-14,20H,4-5,11-12,15H2,1-2H3;(H,3,4)(H,5,6)/b7-3+;

Standard InChI Key:  YGRTYFHEMXDJDS-CDQVLDCRSA-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: 315.41

Molecular Weight (Monoisotopic): 315.1834

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 43.63

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.71

CX LogP: 3.78

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays