ID: ALA5269107

Max Phase: Preclinical

Molecular Formula: C16H33NO5

Molecular Weight: 319.44

Representations

Canonical SMILES:  CC(C)(C)COCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Standard InChI:  InChI=1S/C16H33NO5/c1-16(2,3)11-22-8-6-4-5-7-17-9-13(19)15(21)14(20)12(17)10-18/h12-15,18-21H,4-11H2,1-3H3/t12-,13+,14-,15-/m1/s1

Standard InChI Key:  UOILAQATIAPDMP-LXTVHRRPSA-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: 319.44

Molecular Weight (Monoisotopic): 319.2359

AlogP: -0.02

#Rotatable Bonds: 8

Polar Surface Area: 93.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 8.23

CX LogP: 0.09

CX LogD: -0.80

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: 0.61

References

1. Deng H, Lei Q, Wu Y, He Y, Li W..  (2020)  Activity-based protein profiling: Recent advances in medicinal chemistry.,  191  [PMID:32109778] [10.1016/j.ejmech.2020.112151]

Source

Source(1):

• Scientific Literature