ID: ALA5192700

Max Phase: Preclinical

Molecular Formula: C14H29NO3

Molecular Weight: 259.39

Representations

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

Standard InChI:  InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(11-16)13(18)12(17)10-15-14/h12-13,15-18H,2-11H2,1H3/t12-,13+,14-/m0/s1

Standard InChI Key:  QUUYIUNMVCBKPD-MJBXVCDLSA-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: 259.39

Molecular Weight (Monoisotopic): 259.2147

AlogP: 1.18

#Rotatable Bonds: 9

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: 1.66

CX LogD: -0.54

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 1.11

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