ID: ALA1632045

Max Phase: Preclinical

Molecular Formula: C12H21N3O10

Molecular Weight: 367.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H21N3O10/c13-15-14-1-3-5(17)7(19)9(21)11(23-3)25-12-10(22)8(20)6(18)4(2-16)24-12/h3-12,16-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

Standard InChI Key:  PYYKZQALXCDCIW-LIZSDCNHSA-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: 367.31

Molecular Weight (Monoisotopic): 367.1227

AlogP: -4.08

#Rotatable Bonds: 5

Polar Surface Area: 218.06

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.23

CX Basic pKa:

CX LogP: -3.88

CX LogD: -4.00

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.14

Np Likeness Score: 1.59

References

1. Scheich C, Puetter V, Schade M..  (2010)  Novel small molecule inhibitors of MDR Mycobacterium tuberculosis by NMR fragment screening of antigen 85C.,  53  (23): [PMID:21073150] [10.1021/jm100993z]

2. Thanna S, Sucheck SJ..  (2016)  Targeting the trehalose utilization pathways of Mycobacterium tuberculosis.,  7  (1): [PMID:26941930] [10.1039/c5md00376h]

3. Singh K, Kulkarni SS..  (2022)  Small Carbohydrate Derivatives as Potent Antibiofilm Agents.,  65  (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039]

Source

Source(1):

• Scientific Literature