ID: ALA4435506

Max Phase: Preclinical

Molecular Formula: C22H39NO5

Molecular Weight: 397.56

Molecule Type: Unknown

Representations

Canonical SMILES:  OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m0/s1

Standard InChI Key:  XVYLNHVEAOOEGI-LJNKJDIJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 397.56

Molecular Weight (Monoisotopic): 397.2828

AlogP: 1.15

#Rotatable Bonds: 9

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: 0.90

CX LogD: 0.01

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: 0.75

References

1. De Fenza M, D'Alonzo D, Esposito A, Munari S, Loberto N, Santangelo A, Lampronti I, Tamanini A, Rossi A, Ranucci S, De Fino I, Bragonzi A, Aureli M, Bassi R, Tironi M, Lippi G, Gambari R, Cabrini G, Palumbo G, Dechecchi MC, Guaragna A..  (2019)  Exploring the effect of chirality on the therapeutic potential of N-alkyl-deoxyiminosugars: anti-inflammatory response to Pseudomonas aeruginosa infections for application in CF lung disease.,  175  [PMID:31075609] [10.1016/j.ejmech.2019.04.061]

Source

Source(1):

• Scientific Literature