ID: ALA1721165

Max Phase: Preclinical

Molecular Formula: C26H21BrN2O3

Molecular Weight: 489.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1

Standard InChI:  InChI=1S/C26H21BrN2O3/c1-26-22(15-7-3-2-4-8-15)19-14-32-21-10-6-5-9-17(21)23(19)29(26)24(30)18-13-16(27)11-12-20(18)28-25(26)31/h2-13,19,22-23H,14H2,1H3,(H,28,31)/t19-,22+,23+,26-/m1/s1

Standard InChI Key:  DDXUBTONJGDEDE-WVIBYCHQSA-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

Properties

Molecular Weight: 489.37

Molecular Weight (Monoisotopic): 488.0736

AlogP: 5.15

#Rotatable Bonds: 1

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 0.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays