ID: ALA5195850

Max Phase: Preclinical

Molecular Formula: C29H31N3O3

Molecular Weight: 469.59

Representations

Canonical SMILES:  CCN(CC)c1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1

Standard InChI:  InChI=1S/C29H31N3O3/c1-3-32(4-2)24-18-15-21(16-19-24)14-17-23-12-8-9-13-25(23)29(35)31-26(27(33)28(30)34)20-22-10-6-5-7-11-22/h5-19,26H,3-4,20H2,1-2H3,(H2,30,34)(H,31,35)/b17-14+

Standard InChI Key:  LATPLYQWHGFDBR-SAPNQHFASA-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: 469.59

Molecular Weight (Monoisotopic): 469.2365

AlogP: 4.10

#Rotatable Bonds: 11

Polar Surface Area: 92.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa: 5.64

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.51

References

1. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD..  (2021)  The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities.,  64  (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808]

Source

Source(1):

• Scientific Literature