(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-1-azido-16-oxo-3,6,9,12,15-pentaoxaicosan-19-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: ALA4777310

Chembl Id: CHEMBL4777310

PubChem CID: 162643478

Max Phase: Preclinical

Molecular Formula: C50H72N4O14

Molecular Weight: 953.14

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)OCCOCCOCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C50H72N4O14/c1-32(5-12-46(58)66-26-25-65-24-23-64-22-21-63-20-19-62-18-17-52-54-51)39-10-11-40-38-8-6-34-29-36(13-15-49(34,2)41(38)14-16-50(39,40)3)67-48(60)42(31-45(56)57)53-44(55)27-33-28-47(59)68-43-30-35(61-4)7-9-37(33)43/h7,9,28,30,32,34,36,38-42H,5-6,8,10-27,29,31H2,1-4H3,(H,53,55)(H,56,57)/t32-,34-,36-,38+,39-,40+,41+,42+,49+,50-/m1/s1

Standard InChI Key:  HQUDTVGKCFNIBD-YBDDYKLVSA-N

Alternative Forms

1. Parent:

   

   ALA4777310

   ---

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: 953.14

Molecular Weight (Monoisotopic): 952.5045

AlogP: 7.21

#Rotatable Bonds: 27

Polar Surface Area: 244.12

Molecular Species: ACID

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.79

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