NA

ID: ALA4279511

Chembl Id: CHEMBL4279511

PubChem CID: 145980548

Max Phase: Preclinical

Molecular Formula: C57H83NO13

Molecular Weight: 990.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(\C)[C@@H](OCc3ccccc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

Standard InChI:  InChI=1S/C57H83NO13/c1-35-18-12-10-13-19-36(2)48(69-34-42-20-14-11-15-21-42)32-44-25-23-41(7)57(66,71-44)54(63)55(64)58-27-17-16-22-45(58)56(65)70-49(38(4)30-43-24-26-46(59)50(31-43)67-8)33-47(60)37(3)29-40(6)52(62)53(68-9)51(61)39(5)28-35/h10-15,18-21,29,35,37-39,41,43-46,48-50,52-53,59,62,66H,16-17,22-28,30-34H2,1-9H3/b13-10+,18-12+,36-19+,40-29+/t35-,37-,38-,39-,41-,43+,44+,45+,46-,48+,49+,50-,52-,53+,57-/m1/s1

Standard InChI Key:  FCPSWXRBBWVDFN-BSQHVMCTSA-N

Alternative Forms

1. Parent:

   

   ALA4279511

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 990.28

Molecular Weight (Monoisotopic): 989.5864

AlogP: 7.75

#Rotatable Bonds: 8

Polar Surface Area: 195.43

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 9.18

CX LogD: 9.17

Aromatic Rings: 1

Heavy Atoms: 71

QED Weighted: 0.13

Np Likeness Score: 1.72

References

1. Guduru SKR, Arya P..  (2018)  Synthesis and biological evaluation of rapamycin-derived, next generation small molecules.,  9  (1): [PMID:30108899] [10.1039/C7MD00474E]

2. Chen Y, Zhou X..  (2020)  Research progress of mTOR inhibitors.,  208  [PMID:32966896] [10.1016/j.ejmech.2020.112820]

Source

Source(1):

• Scientific Literature