(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-5-(2-azidoethoxy)-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: ALA4800187

Chembl Id: CHEMBL4800187

PubChem CID: 162676705

Max Phase: Preclinical

Molecular Formula: C42H56N4O10

Molecular Weight: 776.93

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

Standard InChI:  InChI=1S/C42H56N4O10/c1-24(5-12-38(50)54-18-17-44-46-43)31-10-11-32-30-8-6-26-21-28(13-15-41(26,2)33(30)14-16-42(31,32)3)55-40(52)34(23-37(48)49)45-36(47)19-25-20-39(51)56-35-22-27(53-4)7-9-29(25)35/h7,9,20,22,24,26,28,30-34H,5-6,8,10-19,21,23H2,1-4H3,(H,45,47)(H,48,49)/t24-,26-,28-,30+,31-,32+,33+,34+,41+,42-/m1/s1

Standard InChI Key:  QGVGSSHIWHHHMV-GYYQKKBLSA-N

Alternative Forms

1. Parent:

   

   ALA4800187

   ---

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: 776.93

Molecular Weight (Monoisotopic): 776.3996

AlogP: 7.14

#Rotatable Bonds: 15

Polar Surface Area: 207.20

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: 1.04

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