ID: ALA5196458

Max Phase: Preclinical

Molecular Formula: C75H133N3O31

Molecular Weight: 1572.88

Representations

Canonical SMILES:  CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C75H133N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(86)46(78-54(89)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)43-100-71-63(96)61(94)65(52(41-82)103-71)105-73-64(97)69(109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79)66(53(42-83)104-73)106-70-56(77-45(4)85)67(59(92)51(40-81)101-70)107-72-62(95)60(93)58(91)50(39-80)102-72/h16,18,33,35,46-53,55-73,79-83,86-88,90-97H,5-15,17,19-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/b18-16-,35-33+/t46-,47+,48-,49+,50+,51+,52+,53+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,65+,66-,67+,68-,69+,70-,71+,72-,73-,75-/m0/s1

Standard InChI Key:  PNFIXYPYYQIEBD-YVHKIUQHSA-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: 1572.88

Molecular Weight (Monoisotopic): 1571.8923

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Chen X, Jin X, Huang F, Wang J, Cao X, Wang PG, Feng Y, Jiang F, Yang G..  (2022)  Design, synthesis and neurite outgrowth activity of novel ganglioside GM1 derivatives by remodeling of the fatty acid moiety.,  241  [PMID:35952400] [10.1016/j.ejmech.2022.114636]

Source

Source(1):

• Scientific Literature