(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-5-(2-azidoethoxy)-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-3-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)-4-oxobutanoic acid

ID: ALA4785533

Chembl Id: CHEMBL4785533

PubChem CID: 162667173

Max Phase: Preclinical

Molecular Formula: C36H49N7O9

Molecular Weight: 723.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C36H49N7O9/c1-20(4-11-31(46)50-17-16-38-42-37)24-7-8-25-23-6-5-21-18-22(12-14-35(21,2)26(23)13-15-36(24,25)3)51-34(47)28(19-30(44)45)39-27-9-10-29(43(48)49)33-32(27)40-52-41-33/h9-10,20-26,28,39H,4-8,11-19H2,1-3H3,(H,44,45)/t20-,21-,22-,23+,24-,25+,26+,28+,35+,36-/m1/s1

Standard InChI Key:  PEAYJMZIZUBTMO-WNRPKZJSSA-N

Alternative Forms

1. Parent:

   

   ALA4785533

   ---

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: 723.83

Molecular Weight (Monoisotopic): 723.3592

AlogP: 7.23

#Rotatable Bonds: 14

Polar Surface Area: 232.75

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: 0.75

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