ID: ALA1926936

Max Phase: Preclinical

Molecular Formula: C21H41NO3

Molecular Weight: 355.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC/C=C\CCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-18-19-21(24)20(23)17-22-19/h7-8,19-24H,2-6,9-18H2,1H3/b8-7-/t19-,20+,21-/m1/s1

Standard InChI Key:  ZSYABMNABITPHZ-NLRJGAPMSA-N

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

Properties

Molecular Weight: 355.56

Molecular Weight (Monoisotopic): 355.3086

AlogP: 3.95

#Rotatable Bonds: 16

Polar Surface Area: 61.72

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.33

CX Basic pKa: 9.28

CX LogP: 4.68

CX LogD: 2.81

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.29

Np Likeness Score: 1.14

References

1. Bello C, Dal Bello G, Cea M, Nahimana A, Aubry D, Garuti A, Motta G, Moran E, Fruscione F, Pronzato P, Grossi F, Patrone F, Ballestrero A, Dupuis M, Sordat B, Zimmermann K, Loretan J, Wartmann M, Duchosal MA, Nencioni A, Vogel P..  (2011)  Anti-cancer activity of 5-O-alkyl 1,4-imino-1,4-dideoxyribitols.,  19  (24): [PMID:22079865] [10.1016/j.bmc.2011.07.053]

2. Bello C, Bai J, Zambron BK, Elías-Rodríguez P, Gajate C, Robina I, Caffa I, Cea M, Montecucco F, Nencioni A, Nahimana A, Aubry D, Breton C, Duchosal MA, Mollinedo F, Vogel P..  (2018)  Induction of cell killing and autophagy by amphiphilic pyrrolidine derivatives on human pancreatic cancer cells.,  150  [PMID:29547833] [10.1016/j.ejmech.2018.02.086]

Source

Source(1):

• Scientific Literature