ID: ALA5281156

Max Phase: Preclinical

Molecular Formula: C47H64N2O10

Molecular Weight: 817.03

Representations

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC

Standard InChI:  InChI=1S/C47H64N2O10/c1-52-41-20-18-34(29-42(41)53-2)17-19-40(35-14-11-15-37(30-35)58-27-24-48-22-25-57-26-23-48)59-47(51)39-16-9-10-21-49(39)46(50)38(28-33-12-7-6-8-13-33)36-31-43(54-3)45(56-5)44(32-36)55-4/h11,14-15,18,20,29-33,38-40H,6-10,12-13,16-17,19,21-28H2,1-5H3/t38-,39+,40-/m1/s1

Standard InChI Key:  JTNIYAHAYYCVFA-LKOMEEOBSA-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: 817.03

Molecular Weight (Monoisotopic): 816.4561

AlogP: 7.79

#Rotatable Bonds: 19

Polar Surface Area: 114.46

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 6.64

CX LogP: 7.62

CX LogD: 7.55

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.11

Np Likeness Score: -0.29

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