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

ID: ALA4798770

Chembl Id: CHEMBL4798770

PubChem CID: 162674394

Max Phase: Preclinical

Molecular Formula: C38H53N7O10

Molecular Weight: 767.88

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

Standard InChI:  InChI=1S/C38H53N7O10/c1-22(4-11-33(48)53-19-18-52-17-16-40-44-39)26-7-8-27-25-6-5-23-20-24(12-14-37(23,2)28(25)13-15-38(26,27)3)54-36(49)30(21-32(46)47)41-29-9-10-31(45(50)51)35-34(29)42-55-43-35/h9-10,22-28,30,41H,4-8,11-21H2,1-3H3,(H,46,47)/t22-,23-,24-,25+,26-,27+,28+,30+,37+,38-/m1/s1

Standard InChI Key:  XPSGRGVPAJGBOB-RFPJQHHXSA-N

Alternative Forms

1. Parent:

   

   ALA4798770

   ---

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: 767.88

Molecular Weight (Monoisotopic): 767.3854

AlogP: 7.24

#Rotatable Bonds: 17

Polar Surface Area: 241.98

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.04

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: 0.63

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