(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-((S)-2-amino-3-carboxypropanoyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

ID: ALA4797481

Chembl Id: CHEMBL4797481

PubChem CID: 11698848

Max Phase: Preclinical

Molecular Formula: C28H45NO6

Molecular Weight: 491.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)23(29)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23H,4-15,29H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,27+,28-/m1/s1

Standard InChI Key:  NUUCRVJEHQBAKP-CNZWOIIDSA-N

Alternative Forms

1. Parent:

   

   ALA4797481

   Lith-O-Asp

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: 491.67

Molecular Weight (Monoisotopic): 491.3247

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 126.92

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.46

CX Basic pKa: 7.48

CX LogP: 2.04

CX LogD: -0.81

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: 1.90

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