(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-1-azido-13-oxo-3,6,9,12-tetraoxaheptadecan-16-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-3-(4-nitrobenzamido)-4-oxobutanoic acid

ID: ALA4786588

Chembl Id: CHEMBL4786588

PubChem CID: 162666859

Max Phase: Preclinical

Molecular Formula: C43H63N5O12

Molecular Weight: 842.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCOCCOCCOCCN=[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/C43H63N5O12/c1-28(4-13-39(51)59-25-24-58-23-22-57-21-20-56-19-18-45-47-44)34-11-12-35-33-10-7-30-26-32(14-16-42(30,2)36(33)15-17-43(34,35)3)60-41(53)37(27-38(49)50)46-40(52)29-5-8-31(9-6-29)48(54)55/h5-6,8-9,28,30,32-37H,4,7,10-27H2,1-3H3,(H,46,52)(H,49,50)/t28-,30-,32-,33+,34-,35+,36+,37+,42+,43-/m1/s1

Standard InChI Key:  XGIDTHMONBWKLK-JSBWIFKASA-N

Alternative Forms

1. Parent:

   

   ALA4786588

   ---

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: 842.00

Molecular Weight (Monoisotopic): 841.4473

AlogP: 7.06

#Rotatable Bonds: 23

Polar Surface Area: 238.59

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.02

Np Likeness Score: 0.70

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