ID: ALA5218737

PubChem CID: 168298553

Max Phase: Preclinical

Molecular Formula: C51H77NO12

Molecular Weight: 896.17

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2C[C@@H]3C[C@H]2C[C@H]3O)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

Standard InChI:  InChI=1S/C51H77NO12/c1-29-15-11-10-12-16-30(2)43(61-8)27-39-19-18-35(7)51(60,64-39)48(57)49(58)52-20-14-13-17-40(52)50(59)63-44(32(4)23-36-24-38-25-37(36)26-42(38)54)28-41(53)31(3)22-34(6)46(56)47(62-9)45(55)33(5)21-29/h10-12,15-16,22,29,31-33,35-40,42-44,46-47,54,56,60H,13-14,17-21,23-28H2,1-9H3/b12-10+,15-11+,30-16+,34-22+/t29-,31-,32-,33-,35-,36-,37+,38-,39+,40+,42-,43-,44?,46-,47+,51-/m1/s1

Standard InChI Key:  PWOJHTAZPQKPPN-MCVDMIQGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5218737

   ---

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: 896.17

Molecular Weight (Monoisotopic): 895.5446

AlogP: 6.41

#Rotatable Bonds: 5

Polar Surface Area: 186.20

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 7.63

CX LogD: 7.63

Aromatic Rings: ┄

Heavy Atoms: 64

QED Weighted: 0.16

Np Likeness Score: 1.90

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature