ID: ALA3623616

Max Phase: Preclinical

Molecular Formula: C36H47NO8

Molecular Weight: 621.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)C1CCCCC1

Standard InChI:  InChI=1S/C36H47NO8/c1-4-11-29(26-12-6-5-7-13-26)35(40)37-21-9-8-16-30(37)36(41)45-31(27-14-10-15-28(23-27)44-24-34(38)39)19-17-25-18-20-32(42-2)33(22-25)43-3/h4,10,14-15,18,20,22-23,26,29-31H,1,5-9,11-13,16-17,19,21,24H2,2-3H3,(H,38,39)/t29-,30+,31-/m1/s1

Standard InChI Key:  QCEQPSMCNSJSSB-MJSOWUPRSA-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: 621.77

Molecular Weight (Monoisotopic): 621.3302

AlogP: 6.54

#Rotatable Bonds: 15

Polar Surface Area: 111.60

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 0.80

CX LogP: 6.78

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -0.06

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