ID: ALA3623614

Max Phase: Preclinical

Molecular Formula: C40H49NO9

Molecular Weight: 687.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc([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/C40H49NO9/c1-46-31-15-10-14-30(25-31)38(28-11-5-4-6-12-28)39(44)41-22-8-7-17-33(41)40(45)50-34(29-13-9-16-32(24-29)49-26-37(42)43)20-18-27-19-21-35(47-2)36(23-27)48-3/h9-10,13-16,19,21,23-25,28,33-34,38H,4-8,11-12,17-18,20,22,26H2,1-3H3,(H,42,43)/t33-,34+,38-/m0/s1

Standard InChI Key:  NNWBKWYGTHGRIN-ITNZDWJRSA-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: 687.83

Molecular Weight (Monoisotopic): 687.3407

AlogP: 7.14

#Rotatable Bonds: 15

Polar Surface Area: 120.83

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa:

CX LogP: 7.17

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -0.26

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