N-(4,7-Dihydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-3-isopentylbenzamide

ID: ALA4871486

Chembl Id: CHEMBL4871486

PubChem CID: 164620709

Max Phase: Preclinical

Molecular Formula: C22H23NO5

Molecular Weight: 381.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(O)ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc12

Standard InChI:  InChI=1S/C22H23NO5/c1-12(2)7-8-14-5-4-6-15(11-14)21(26)23-18-19(25)16-9-10-17(24)13(3)20(16)28-22(18)27/h4-6,9-12,24-25H,7-8H2,1-3H3,(H,23,26)

Standard InChI Key:  RRQFNAPCFNBQNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4871486

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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: 381.43

Molecular Weight (Monoisotopic): 381.1576

AlogP: 4.35

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.76

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: 0.01

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