ID: ALA3623615

Max Phase: Preclinical

Molecular Formula: C39H47NO8

Molecular Weight: 657.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC

Standard InChI:  InChI=1S/C39H47NO8/c1-45-34-22-20-27(24-35(34)46-2)19-21-33(30-16-11-17-31(25-30)47-26-36(41)42)48-39(44)32-18-9-10-23-40(32)38(43)37(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3,5-6,11-13,16-17,20,22,24-25,29,32-33,37H,4,7-10,14-15,18-19,21,23,26H2,1-2H3,(H,41,42)/t32-,33+,37+/m0/s1

Standard InChI Key:  POAFNNRQISTGEJ-QUBOUHRKSA-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: 657.80

Molecular Weight (Monoisotopic): 657.3302

AlogP: 7.13

#Rotatable Bonds: 14

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:

CX LogP: 7.33

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -0.30

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