ID: ALA4470078

Max Phase: Preclinical

Molecular Formula: C25H25N3O5

Molecular Weight: 447.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)cc1

Standard InChI:  InChI=1S/C25H25N3O5/c1-16(29)26-19-8-4-17(5-9-19)15-28(25(33)22-13-12-21(30)14-23(22)31)20-10-6-18(7-11-20)24(32)27(2)3/h4-14,30-31H,15H2,1-3H3,(H,26,29)

Standard InChI Key:  VCQLZAWRWBAQKG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 447.49

Molecular Weight (Monoisotopic): 447.1794

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 110.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.83

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.19

References

1. Cho H, Shin I, Cho K, Yoon H, Yoon H, Yoo EK, Kim MJ, Park S, Lee IK, Kim ND, Sim T..  (2019)  Identification of Novel Resorcinol Amide Derivatives as Potent and Specific Pyruvate Dehydrogenase Kinase (PDHK) Inhibitors.,  62  (18): [PMID:31469962] [10.1021/acs.jmedchem.9b00565]

Source

Source(1):

• Scientific Literature