(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-5-(2-(2-(2-azidoethoxy)ethoxy)ethoxy)-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-3-(4-nitrobenzamido)-4-oxobutanoic acid

ID: ALA4793269

Chembl Id: CHEMBL4793269

PubChem CID: 162670899

Max Phase: Preclinical

Molecular Formula: C41H59N5O11

Molecular Weight: 797.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C41H59N5O11/c1-26(4-13-37(49)56-23-22-55-21-20-54-19-18-43-45-42)32-11-12-33-31-10-7-28-24-30(14-16-40(28,2)34(31)15-17-41(32,33)3)57-39(51)35(25-36(47)48)44-38(50)27-5-8-29(9-6-27)46(52)53/h5-6,8-9,26,28,30-35H,4,7,10-25H2,1-3H3,(H,44,50)(H,47,48)/t26-,28-,30-,31+,32-,33+,34+,35+,40+,41-/m1/s1

Standard InChI Key:  LKFGBYGBWFZKON-KSOBMHRPSA-N

Alternative Forms

1. Parent:

   

   ALA4793269

   ---

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: 797.95

Molecular Weight (Monoisotopic): 797.4211

AlogP: 7.04

#Rotatable Bonds: 20

Polar Surface Area: 229.36

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 2.79

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: 0.74

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