NA

ID: ALA4287588

Chembl Id: CHEMBL4287588

PubChem CID: 5289261

Max Phase: Preclinical

Molecular Formula: C52H81NO13

Molecular Weight: 928.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)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/C52H81NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,57,61H,11,15-16,19-25,27-30H2,1-10H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1

Standard InChI Key:  GPZGXSFHPLUMHE-JQEUAWNDSA-N

Alternative Forms

1. Parent:

   

   ALA4287588

   C49-Methyl rapamycin

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: 928.21

Molecular Weight (Monoisotopic): 927.5708

AlogP: 6.57

#Rotatable Bonds: 7

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: 7.81

CX LogD: 7.81

Aromatic Rings: ┄

Heavy Atoms: 66

QED Weighted: 0.14

Np Likeness Score: 1.90

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]

Source

Source(1):

• Scientific Literature