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

ID: ALA4780118

Chembl Id: CHEMBL4780118

PubChem CID: 162662983

Max Phase: Preclinical

Molecular Formula: C40H57N7O11

Molecular Weight: 811.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCOCCOCCN=[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/C40H57N7O11/c1-24(4-11-35(50)56-21-20-55-19-18-54-17-16-42-46-41)28-7-8-29-27-6-5-25-22-26(12-14-39(25,2)30(27)13-15-40(28,29)3)57-38(51)32(23-34(48)49)43-31-9-10-33(47(52)53)37-36(31)44-58-45-37/h9-10,24-30,32,43H,4-8,11-23H2,1-3H3,(H,48,49)/t24-,25-,26-,27+,28-,29+,30+,32+,39+,40-/m1/s1

Standard InChI Key:  FOFWEYIPXRVWQC-XTRZVKHSSA-N

Alternative Forms

1. Parent:

   

   ALA4780118

   ---

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: 811.93

Molecular Weight (Monoisotopic): 811.4116

AlogP: 7.26

#Rotatable Bonds: 20

Polar Surface Area: 251.21

Molecular Species: ACID

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.03

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: 0.59

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