(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-5-(2-(2-azidoethoxy)ethoxy)-5-oxopentan-2-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: ALA4797927

Chembl Id: CHEMBL4797927

PubChem CID: 162676120

Max Phase: Preclinical

Molecular Formula: C44H60N4O11

Molecular Weight: 820.98

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

Standard InChI:  InChI=1S/C44H60N4O11/c1-26(5-12-40(52)57-20-19-56-18-17-46-48-45)33-10-11-34-32-8-6-28-23-30(13-15-43(28,2)35(32)14-16-44(33,34)3)58-42(54)36(25-39(50)51)47-38(49)21-27-22-41(53)59-37-24-29(55-4)7-9-31(27)37/h7,9,22,24,26,28,30,32-36H,5-6,8,10-21,23,25H2,1-4H3,(H,47,49)(H,50,51)/t26-,28-,30-,32+,33-,34+,35+,36+,43+,44-/m1/s1

Standard InChI Key:  PEVIPXNFOUCRDZ-VFVZIWHOSA-N

Alternative Forms

1. Parent:

   

   ALA4797927

   ---

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: 820.98

Molecular Weight (Monoisotopic): 820.4259

AlogP: 7.16

#Rotatable Bonds: 18

Polar Surface Area: 216.43

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.91

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