ID: ALA5271713

Max Phase: Preclinical

Molecular Formula: C40H49NO11

Molecular Weight: 719.83

Representations

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC

Standard InChI:  InChI=1S/C40H49NO11/c1-46-33-17-15-26(20-34(33)47-2)14-16-32(27-9-8-10-29(21-27)51-24-37(42)43)52-40(45)31-11-6-7-18-41(31)39(44)30(19-25-12-13-25)28-22-35(48-3)38(50-5)36(23-28)49-4/h8-10,15,17,20-23,25,30-32H,6-7,11-14,16,18-19,24H2,1-5H3,(H,42,43)/t30-,31+,32-/m1/s1

Standard InChI Key:  GXAFMKJFWWBYNW-YKILCQELSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 719.83

Molecular Weight (Monoisotopic): 719.3306

AlogP: 6.38

#Rotatable Bonds: 18

Polar Surface Area: 139.29

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.44

CX Basic pKa:

CX LogP: 5.97

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -0.03

References

1. Dunyak BM, Gestwicki JE..  (2016)  Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.,  59  (21): [PMID:27409354] [10.1021/acs.jmedchem.6b00411]

Source

Source(1):

• Scientific Literature