NA

ID: ALA4291053

Chembl Id: CHEMBL4291053

PubChem CID: 145988906

Max Phase: Preclinical

Molecular Formula: C57H82ClNO13

Molecular Weight: 1024.73

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](OCc3ccc(Cl)cc3)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/C57H82ClNO13/c1-34-15-11-10-12-16-35(2)48(70-33-41-19-22-43(58)23-20-41)31-44-24-18-40(7)57(67,72-44)54(64)55(65)59-26-14-13-17-45(59)56(66)71-49(37(4)29-42-21-25-46(60)50(30-42)68-8)32-47(61)36(3)28-39(6)52(63)53(69-9)51(62)38(5)27-34/h10-12,15-16,19-20,22-23,28,34,36-38,40,42,44-46,48-50,52-53,60,63,67H,13-14,17-18,21,24-27,29-33H2,1-9H3/b12-10+,15-11+,35-16+,39-28+/t34-,36-,37-,38-,40-,42+,44+,45+,46-,48+,49+,50-,52-,53+,57-/m1/s1

Standard InChI Key:  GFCIWYCBLSTIPE-BHVVLZKISA-N

Alternative Forms

1. Parent:

   

   ALA4291053

   ---

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: 1024.73

Molecular Weight (Monoisotopic): 1023.5475

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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