ID: ALA5289205

Max Phase: Preclinical

Molecular Formula: C43H53NO11

Molecular Weight: 759.89

Representations

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2C=CCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC

Standard InChI:  InChI=1S/C43H53NO11/c1-49-36-20-18-29(23-37(36)50-2)17-19-35(30-14-11-15-32(24-30)54-27-40(45)46)55-43(48)34-16-9-10-21-44(34)42(47)33(22-28-12-7-6-8-13-28)31-25-38(51-3)41(53-5)39(26-31)52-4/h7,11-12,14-15,18,20,23-26,28,33-35H,6,8-10,13,16-17,19,21-22,27H2,1-5H3,(H,45,46)/t28?,33-,34+,35-/m1/s1

Standard InChI Key:  VHZIPTBEDRCEMW-OLXLYEFTSA-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: 759.89

Molecular Weight (Monoisotopic): 759.3619

AlogP: 7.32

#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: 6.94

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.10

Np Likeness Score: 0.13

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