NA

ID: ALA4533749

PubChem CID: 155547217

Max Phase: Preclinical

Molecular Formula: C24H31NO7

Molecular Weight: 445.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@H](C)NC

Standard InChI:  InChI=1S/C24H31NO7/c1-11-13-6-7-14-23-10-30-20(28)16(23)22(3,4)9-8-15(23)31-21(29)24(14,17(11)26)18(13)32-19(27)12(2)25-5/h12-16,18,25H,1,6-10H2,2-5H3/t12-,13-,14-,15-,16+,18+,23+,24-/m0/s1

Standard InChI Key:  RUOZUQUUJQGWEQ-NYDYRASXSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4533749

   ---

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: 445.51

Molecular Weight (Monoisotopic): 445.2101

AlogP: 1.56

#Rotatable Bonds: 3

Polar Surface Area: 108.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.45

CX LogP: 2.23

CX LogD: 2.19

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 2.89

References

1. Hu X, Bai Z, Qiao J, Li H, Xu S, Wang X, Xu Y, Xu J, Hua H, Li D..  (2019)  Effective enmein-type mimics of clinical candidate HAO472: Design, synthesis and biological evaluation.,  171  [PMID:30921757] [10.1016/j.ejmech.2019.03.046]

Source

Source(1):

• Scientific Literature