Ethambutol, (R,R)-

ID: ALA1201318

Cas Number: 10054-05-4

PubChem CID: 470071

Max Phase: Preclinical

Molecular Formula: C10H24N2O2

Molecular Weight: 204.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): CL-40881

Canonical SMILES:  CC[C@H](CO)NCCN[C@H](CC)CO

Standard InChI:  InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m1/s1

Standard InChI Key:  AEUTYOVWOVBAKS-NXEZZACHSA-N

Molfile:  

     RDKit          2D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.0320   -9.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -9.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066  -10.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -7.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -9.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -9.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -9.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -9.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -8.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974  -10.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -9.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -9.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -9.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -9.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0
  3 10  1  0
  4  9  1  0
  5  1  1  0
  6  2  1  0
  7  1  1  0
  8  7  1  0
  5  9  1  6
  6 10  1  6
 11  6  1  0
 12  5  1  0
 13 12  1  0
 14 11  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1201318

   (2R)-2-[2-[[(2R)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride

2. Parent:

   

   ALA1201318

   Ethambutol, (R,R)-
3. 

   ALA1201318

   Ethambutol 2HCl

Molecule Features

Natural Product: Yes

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: 204.31

Molecular Weight (Monoisotopic): 204.1838

AlogP: -0.29

#Rotatable Bonds: 9

Polar Surface Area: 64.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.55

CX LogP: -0.06

CX LogD: -2.25

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 0.06

References

1. MMV Pathogen Box,  [10.6019/CHEMBL3637841]

2. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened,  [10.6019/CHEMBL3987221]

3. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening,  [10.6019/CHEMBL4513101]

Source

Source(1):

• MMV Pathogen Box