SID4254035

ID: ALA1512596

PubChem CID: 3246570

Max Phase: Preclinical

Molecular Formula: C10H10BrNO4

Molecular Weight: 288.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Br)C(=O)Nc1ccc(C(=O)O)c(O)c1

Standard InChI:  InChI=1S/C10H10BrNO4/c1-5(11)9(14)12-6-2-3-7(10(15)16)8(13)4-6/h2-5,13H,1H3,(H,12,14)(H,15,16)/t5-/m0/s1

Standard InChI Key:  DDOIUCYUNNIGSJ-YFKPBYRVSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  1  0  0  0  0  0999 V2000
    1.2503    2.7843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6
  2  9  1  0
  3 14  2  0
  4 13  2  0
  5 13  1  0
  6  8  1  0
  6 14  1  0
  7  9  2  0
  7 11  1  0
  7 13  1  0
  8 10  2  0
  8 12  1  0
  9 10  1  0
 11 12  2  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1512596

   4-[[(2S)-2-bromopropanoyl]amino]-2-hydroxybenzoic acid

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: 288.10

Molecular Weight (Monoisotopic): 286.9793

AlogP: 1.81

#Rotatable Bonds: 3

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.87

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: -0.98

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays