ID: ALA5198563

Max Phase: Preclinical

Molecular Formula: C9H19NO3

Molecular Weight: 189.25

Representations

Canonical SMILES:  CCCC[C@@]1(CO)NC[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C9H19NO3/c1-2-3-4-9(6-11)8(13)7(12)5-10-9/h7-8,10-13H,2-6H2,1H3/t7-,8+,9-/m0/s1

Standard InChI Key:  WFWDQINWGQVJDA-YIZRAAEISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 189.25

Molecular Weight (Monoisotopic): 189.1365

AlogP: -0.77

#Rotatable Bonds: 4

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 9.64

CX LogP: -0.56

CX LogD: -2.77

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: 1.32

References

1. Wang JZ, Cheng B, Kato A, Kise M, Shimadate Y, Jia YM, Li YX, Fleet GWJ, Yu CY..  (2022)  Design, synthesis and glycosidase inhibition of C-4 branched LAB and DAB derivatives.,  233  [PMID:35255314] [10.1016/j.ejmech.2022.114230]

Source

Source(1):

• Scientific Literature