NA

ID: ALA4556353

Chembl Id: CHEMBL4556353

PubChem CID: 155557381

Max Phase: Preclinical

Molecular Formula: C31H38O10

Molecular Weight: 570.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CC1C(C)(C)C(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@H]2[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1

Standard InChI:  InChI=1S/C31H38O10/c1-15(32)38-25-23-26-30(6,19(28(25,3)4)12-21(34)36-7)18-8-10-29(5)20(31(18,41-26)27(23)39-16(2)33)13-22(35)40-24(29)17-9-11-37-14-17/h9,11,13-14,18-19,23-27H,8,10,12H2,1-7H3/t18?,19?,23-,24-,25?,26-,27+,29+,30+,31-/m0/s1

Standard InChI Key:  RSPIZSFJNMGCCM-BQSHRADNSA-N

Alternative Forms

1. Parent:

   

   ALA4556353

   ---

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: 570.64

Molecular Weight (Monoisotopic): 570.2465

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 127.57

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 2.44

References

1.  (2016)  Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, 

Source

Source(1):

• Patent Bioactivity Data