ID: ALA9623

Max Phase: Preclinical

Molecular Formula: C6H13NO3S

Molecular Weight: 179.24

Molecule Type: Small molecule

Representations

Synonyms (1): Mannostatin A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1

Standard InChI Key:  BLOFGONIVNXZME-YDMGZANHSA-N

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

Properties

Molecular Weight: 179.24

Molecular Weight (Monoisotopic): 179.0616

AlogP: -1.86

#Rotatable Bonds: 1

Polar Surface Area: 86.71

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.88

CX Basic pKa: 8.81

CX LogP: -1.92

CX LogD: -3.33

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.38

Np Likeness Score: 0.91

References

1. Ogawa S, Morikawa T..  (2000)  Synthesis of a potent aminocyclitol alpha-mannosidase inhibitor, 1L-(1,2,3,5/4)-5-amino-4-O-methyl-1,2,3,4-cyclopentanetetrol.,  10  (10): [PMID:10843213] [10.1016/s0960-894x(00)00162-1]

2. Ogawa S, Morikawa T..  (1999)  Synthesis and biological evaluation of alpha-mannosidase inhibitory activity of three deoxy derivatives of mannostatin A.,  9  (11): [PMID:10386924] [10.1016/s0960-894x(99)00224-3]

3. Poláková M, Šesták S, Lattová E, Petruš L, Mucha J, Tvaroška I, Kóňa J..  (2011)  α-D-mannose derivatives as models designed for selective inhibition of Golgi α-mannosidase II.,  46  (3): [PMID:21295890] [10.1016/j.ejmech.2011.01.012]

Source

Source(1):

• Scientific Literature