ID: ALA3623618

Max Phase: Preclinical

Molecular Formula: C33H43NO8

Molecular Weight: 581.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)CC2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC

Standard InChI:  InChI=1S/C33H43NO8/c1-39-29-17-15-24(19-30(29)40-2)14-16-28(25-11-8-12-26(21-25)41-22-32(36)37)42-33(38)27-13-6-7-18-34(27)31(35)20-23-9-4-3-5-10-23/h8,11-12,15,17,19,21,23,27-28H,3-7,9-10,13-14,16,18,20,22H2,1-2H3,(H,36,37)/t27-,28+/m0/s1

Standard InChI Key:  QVTQZAUDPHYKEF-WUFINQPMSA-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: 581.71

Molecular Weight (Monoisotopic): 581.2989

AlogP: 5.74

#Rotatable Bonds: 13

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: 5.65

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -0.38

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