ID: ALA5285975

Max Phase: Preclinical

Molecular Formula: C37H51NO9

Molecular Weight: 653.81

Names and Identifiers

Canonical SMILES:  CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@@H](O[C@@H]2C(C)(C)O1)[C@H](O)C[C@@]1(C)[C@@]4(O)CC[C@H]2C[C@@]3(O)c4c(CC5OC5(C)C)cccc4N[C@@]3(O)[C@@]21C

Standard InChI:  InChI=1S/C37H51NO9/c1-18(2)14-24-43-26-28(31(5,6)46-24)44-27-22(39)17-32(7)33(8)20(12-13-35(32,41)36(27)29(26)47-36)16-34(40)25-19(15-23-30(3,4)45-23)10-9-11-21(25)38-37(33,34)42/h9-11,14,20,22-24,26-29,38-42H,12-13,15-17H2,1-8H3/t20-,22+,23?,24-,26+,27-,28-,29+,32+,33-,34+,35-,36-,37+/m0/s1

Standard InChI Key:  IDILDTWSMXAWQK-OYSVWAFASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285975

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 653.81

Molecular Weight (Monoisotopic): 653.3564

AlogP: 3.42

#Rotatable Bonds: 3

Polar Surface Area: 145.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.97

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: 1.69

References

1. Bhattacharjee P, Rutland N, Iyer MR..  (2022)  Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential.,  65  (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265]

Source

Source(1):

• Scientific Literature