(2S,3S,4R)-2-Phenylthioureidomethyl-pyrrolidine-3,4-diol

ID: ALA4217056

Chembl Id: CHEMBL4217056

PubChem CID: 145973313

Max Phase: Preclinical

Molecular Formula: C12H17N3O2S

Molecular Weight: 267.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@@H]1[C@H](O)CN[C@H]1CNC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C12H17N3O2S/c16-10-7-13-9(11(10)17)6-14-12(18)15-8-4-2-1-3-5-8/h1-5,9-11,13,16-17H,6-7H2,(H2,14,15,18)/t9-,10+,11-/m0/s1

Standard InChI Key:  UJADSBJZFCIPQZ-AXFHLTTASA-N

Alternative Forms

1. Parent:

   

   ALA4217056

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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: 267.35

Molecular Weight (Monoisotopic): 267.1041

AlogP: -0.33

#Rotatable Bonds: 3

Polar Surface Area: 76.55

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: 9.15

CX LogP: 0.25

CX LogD: -1.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: -0.16

References

1. Martínez-Bailén M, Carmona AT, Moreno-Clavijo E, Robina I, Ide D, Kato A, Moreno-Vargas AJ..  (2017)  Tuning of β-glucosidase and α-galactosidase inhibition by generation and in situ screening of a library of pyrrolidine-triazole hybrid molecules.,  138  [PMID:28692917] [10.1016/j.ejmech.2017.06.055]

Source

Source(1):

• Scientific Literature