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

ID: ALA4785375

Chembl Id: CHEMBL4785375

PubChem CID: 162665722

Max Phase: Preclinical

Molecular Formula: C42H61N7O12

Molecular Weight: 855.99

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)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C42H61N7O12/c1-26(4-11-37(52)59-23-22-58-21-20-57-19-18-56-17-16-44-48-43)30-7-8-31-29-6-5-27-24-28(12-14-41(27,2)32(29)13-15-42(30,31)3)60-40(53)34(25-36(50)51)45-33-9-10-35(49(54)55)39-38(33)46-61-47-39/h9-10,26-32,34,45H,4-8,11-25H2,1-3H3,(H,50,51)/t26-,27-,28-,29+,30-,31+,32+,34+,41+,42-/m1/s1

Standard InChI Key:  RAEBIEPJXFNBFB-IRJVCIBLSA-N

Alternative Forms

1. Parent:

   

   ALA4785375

   ---

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: 855.99

Molecular Weight (Monoisotopic): 855.4378

AlogP: 7.28

#Rotatable Bonds: 23

Polar Surface Area: 260.44

Molecular Species: ACID

HBA: 15

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.03

CX Basic pKa: ┄

CX LogP: 5.96

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 0.56

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