(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-(4-nitrobenzamido)-4-oxobutanoic acid

ID: ALA4781666

Chembl Id: CHEMBL4781666

PubChem CID: 162663921

Max Phase: Preclinical

Molecular Formula: C39H55N5O10

Molecular Weight: 753.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCOCCN=[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/C39H55N5O10/c1-24(4-13-35(47)53-21-20-52-19-18-41-43-40)30-11-12-31-29-10-7-26-22-28(14-16-38(26,2)32(29)15-17-39(30,31)3)54-37(49)33(23-34(45)46)42-36(48)25-5-8-27(9-6-25)44(50)51/h5-6,8-9,24,26,28-33H,4,7,10-23H2,1-3H3,(H,42,48)(H,45,46)/t24-,26-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1

Standard InChI Key:  GZRRTSBHFRYQDA-BIAISYAISA-N

Alternative Forms

1. Parent:

   

   ALA4781666

   ---

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: 753.89

Molecular Weight (Monoisotopic): 753.3949

AlogP: 7.03

#Rotatable Bonds: 17

Polar Surface Area: 220.13

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 6.31

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.03

Np Likeness Score: 0.78

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