ID: ALA3623617

Max Phase: Preclinical

Molecular Formula: C34H45NO8

Molecular Weight: 595.73

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H45NO8/c1-23(25-10-5-4-6-11-25)33(38)35-19-8-7-14-28(35)34(39)43-29(26-12-9-13-27(21-26)42-22-32(36)37)17-15-24-16-18-30(40-2)31(20-24)41-3/h9,12-13,16,18,20-21,23,25,28-29H,4-8,10-11,14-15,17,19,22H2,1-3H3,(H,36,37)/t23-,28+,29-/m1/s1

Standard InChI Key:  CTOXKQBQZFPDGF-LDVROUIZSA-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: 595.73

Molecular Weight (Monoisotopic): 595.3145

AlogP: 5.98

#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: 0.22

CX LogP: 6.20

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -0.25

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