(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-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)-4-oxobutanoic acid

ID: ALA4795609

Chembl Id: CHEMBL4795609

PubChem CID: 162672555

Max Phase: Preclinical

Molecular Formula: C44H65N7O13

Molecular Weight: 900.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCOCCOCCOCCOCCN=[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/C44H65N7O13/c1-28(4-11-39(54)62-25-24-61-23-22-60-21-20-59-19-18-58-17-16-46-50-45)32-7-8-33-31-6-5-29-26-30(12-14-43(29,2)34(31)13-15-44(32,33)3)63-42(55)36(27-38(52)53)47-35-9-10-37(51(56)57)41-40(35)48-64-49-41/h9-10,28-34,36,47H,4-8,11-27H2,1-3H3,(H,52,53)/t28-,29-,30-,31+,32-,33+,34+,36+,43+,44-/m1/s1

Standard InChI Key:  UEQIVZOPDLSEID-DAUYZFDLSA-N

Alternative Forms

1. Parent:

   

   ALA4795609

   ---

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: 900.04

Molecular Weight (Monoisotopic): 899.4640

AlogP: 7.29

#Rotatable Bonds: 26

Polar Surface Area: 269.67

Molecular Species: ACID

HBA: 16

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 5.92

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: 0.54

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