SID24840571

ID: ALA1433307

Chembl Id: CHEMBL1433307

PubChem CID: 16196939

Max Phase: Preclinical

Molecular Formula: C21H25BrN2O6

Molecular Weight: 391.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccccc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C19H23BrN2O2.C2H2O4/c1-22(13-16-12-17(20)8-9-18(16)24-2)14-19(23)21-11-10-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,23);(H,3,4)(H,5,6)

Standard InChI Key:  PPHGOPFMXMBESH-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: 391.31

Molecular Weight (Monoisotopic): 390.0943

AlogP: 3.25

#Rotatable Bonds: 8

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.28

CX LogP: 3.43

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays