(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-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido)-4-oxobutanoic acid

ID: ALA4776137

Chembl Id: CHEMBL4776137

PubChem CID: 162643331

Max Phase: Preclinical

Molecular Formula: C46H64N4O12

Molecular Weight: 865.03

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

Standard InChI:  InChI=1S/C46H64N4O12/c1-28(5-12-42(54)60-22-21-59-20-19-58-18-17-48-50-47)35-10-11-36-34-8-6-30-25-32(13-15-45(30,2)37(34)14-16-46(35,36)3)61-44(56)38(27-41(52)53)49-40(51)23-29-24-43(55)62-39-26-31(57-4)7-9-33(29)39/h7,9,24,26,28,30,32,34-38H,5-6,8,10-23,25,27H2,1-4H3,(H,49,51)(H,52,53)/t28-,30-,32-,34+,35-,36+,37+,38+,45+,46-/m1/s1

Standard InChI Key:  FVOQKXQPJZEUJY-AXSTTYRVSA-N

Alternative Forms

1. Parent:

   

   ALA4776137

   ---

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: 865.03

Molecular Weight (Monoisotopic): 864.4521

AlogP: 7.18

#Rotatable Bonds: 21

Polar Surface Area: 225.66

Molecular Species: ACID

HBA: 12

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: 5.74

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: 0.87

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