(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-1-azido-13-oxo-3,6,9,12-tetraoxaheptadecan-16-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-3-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido)-4-oxobutanoic acid

ID: ALA4793980

Chembl Id: CHEMBL4793980

PubChem CID: 162672354

Max Phase: Preclinical

Molecular Formula: C48H68N4O13

Molecular Weight: 909.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C48H68N4O13/c1-30(5-12-44(56)63-24-23-62-22-21-61-20-19-60-18-17-50-52-49)37-10-11-38-36-8-6-32-27-34(13-15-47(32,2)39(36)14-16-48(37,38)3)64-46(58)40(29-43(54)55)51-42(53)25-31-26-45(57)65-41-28-33(59-4)7-9-35(31)41/h7,9,26,28,30,32,34,36-40H,5-6,8,10-25,27,29H2,1-4H3,(H,51,53)(H,54,55)/t30-,32-,34-,36+,37-,38+,39+,40+,47+,48-/m1/s1

Standard InChI Key:  LFYWGOUERPZDHG-GWEGPRQLSA-N

Alternative Forms

1. Parent:

   

   ALA4793980

   ---

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

Calculated Properties

Molecular Weight: 909.09

Molecular Weight (Monoisotopic): 908.4783

AlogP: 7.19

#Rotatable Bonds: 24

Polar Surface Area: 234.89

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.83

References

1. Fu CW,Tsai HE,Chen WS,Chang TT,Chen CL,Hsiao PW,Li WS.  (2021)  Sialyltransferase Inhibitors Suppress Breast Cancer Metastasis.,  64  (1.0): [PMID:33371679] [10.1021/acs.jmedchem.0c01477]

Source

Source(1):

• Scientific Literature