(3R,4S,5R,6R)-5-Hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-isopentylbenzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl Carbamate

ID: ALA4851364

Chembl Id: CHEMBL4851364

PubChem CID: 118796856

Max Phase: Preclinical

Molecular Formula: C31H38N2O11

Molecular Weight: 614.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CCC(C)C)c4)c(=O)oc3c2C)OC1(C)C

Standard InChI:  InChI=1S/C31H38N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h9-14,23,25-26,29,34-36H,7-8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

Standard InChI Key:  JJYCENBZIMIWTM-KGSXXDOSSA-N

Alternative Forms

1. Parent:

   

   ALA4851364

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 614.65

Molecular Weight (Monoisotopic): 614.2476

AlogP: 3.71

#Rotatable Bonds: 9

Polar Surface Area: 200.01

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.53

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: 1.10

References

1. Hartmann M, Huber J, Kramer JS, Heering J, Pietsch L, Stark H, Odadzic D, Bischoff I, Fürst R, Schröder M, Akutsu M, Chaikuad A, Dötsch V, Knapp S, Biondi RM, Rogov VV, Proschak E..  (2021)  Demonstrating Ligandability of the LC3A and LC3B Adapter Interface.,  64  (7.0): [PMID:33769048] [10.1021/acs.jmedchem.0c01564]

Source

Source(1):

• Scientific Literature