ID: ALA3623613

Max Phase: Preclinical

Molecular Formula: C41H51NO10

Molecular Weight: 717.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1

Standard InChI:  InChI=1S/C41H51NO10/c1-47-32-23-30(24-33(25-32)48-2)39(28-11-6-5-7-12-28)40(45)42-20-9-8-15-34(42)41(46)52-35(29-13-10-14-31(22-29)51-26-38(43)44)18-16-27-17-19-36(49-3)37(21-27)50-4/h10,13-14,17,19,21-25,28,34-35,39H,5-9,11-12,15-16,18,20,26H2,1-4H3,(H,43,44)/t34-,35+,39-/m0/s1

Standard InChI Key:  WCJKXYDSZKCXFG-GEPWALDNSA-N

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

Properties

Molecular Weight: 717.86

Molecular Weight (Monoisotopic): 717.3513

AlogP: 7.15

#Rotatable Bonds: 16

Polar Surface Area: 130.06

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.44

CX Basic pKa:

CX LogP: 7.01

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -0.24

References

1. Feng X, Sippel C, Bracher A, Hausch F..  (2015)  Structure-Affinity Relationship Analysis of Selective FKBP51 Ligands.,  58  (19): [PMID:26419422] [10.1021/acs.jmedchem.5b00785]

Source

Source(1):

• Scientific Literature