SID26725536

ID: ALA1412774

Chembl Id: CHEMBL1412774

PubChem CID: 16745758

Max Phase: Preclinical

Molecular Formula: C26H28BrNO7

Molecular Weight: 546.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O

Standard InChI:  InChI=1S/C26H28BrNO7/c1-15(2)13-28-14-19-18(12-20(28)16-6-8-17(33-4)9-7-16)23(27)25(32)26(3,24(19)31)35-22(30)11-10-21(29)34-5/h6-9,12,14-15H,10-11,13H2,1-5H3

Standard InChI Key:  MFAIIRGKMQBKFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1412774

   O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-2-(2-methylpropyl)-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate

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: 546.41

Molecular Weight (Monoisotopic): 545.1049

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 99.21

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 0.52

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays