4-((4-Hydroxy-3-(3-isopentylbenzamido)-2-oxo-2H-chromen-7-yl)amino)-4-oxobutanoic Acid

ID: ALA4855220

Chembl Id: CHEMBL4855220

PubChem CID: 164614076

Max Phase: Preclinical

Molecular Formula: C25H26N2O7

Molecular Weight: 466.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NC(=O)CCC(=O)O)cc3oc2=O)c1

Standard InChI:  InChI=1S/C25H26N2O7/c1-14(2)6-7-15-4-3-5-16(12-15)24(32)27-22-23(31)18-9-8-17(13-19(18)34-25(22)33)26-20(28)10-11-21(29)30/h3-5,8-9,12-14,31H,6-7,10-11H2,1-2H3,(H,26,28)(H,27,32)(H,29,30)

Standard InChI Key:  MJFROEYDGQOTIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855220

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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: 466.49

Molecular Weight (Monoisotopic): 466.1740

AlogP: 4.14

#Rotatable Bonds: 9

Polar Surface Area: 145.94

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.57

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: -2.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.43

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