SID57258967

ID: ALA1604898

PubChem CID: 90660573

Max Phase: Preclinical

Molecular Formula: C23H25BrF3N3O5

Molecular Weight: 446.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)c1ccc(Br)o1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H24BrN3O3.C2HF3O2/c22-19-8-7-18(28-19)20(26)23-16-5-3-15(4-6-16)21(27)25-13-9-17(10-14-25)24-11-1-2-12-24;3-2(4,5)1(6)7/h3-8,17H,1-2,9-14H2,(H,23,26);(H,6,7)

Standard InChI Key:  RQUJLMPESBWQHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.3080    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    5.4764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    4.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -1.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -5.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 29  1  0
  9 19  1  0
  9 29  1  0
 10 15  2  0
 11 20  2  0
 12 15  1  0
 12 21  1  0
 12 22  1  0
 13 17  1  0
 13 32  1  0
 13 33  1  0
 14 18  1  0
 14 20  1  0
 15 16  1  0
 16 23  2  0
 16 24  1  0
 17 25  1  0
 17 26  1  0
 18 27  2  0
 18 28  1  0
 19 20  1  0
 19 30  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 29 31  2  0
 30 31  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
M  END

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: 446.35

Molecular Weight (Monoisotopic): 445.1001

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 65.79

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.30

CX Basic pKa: 9.74

CX LogP: 2.33

CX LogD: 0.02

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays