ID: ALA5267972

Max Phase: Preclinical

Molecular Formula: C39H44N4O5

Molecular Weight: 648.80

Representations

Canonical SMILES:  COc1ccc2[nH]cc(CCNC(=O)CN(CCCCC3CCN(Cc4ccccc4)CC3)C(=O)c3cc(=O)c4ccccc4o3)c2c1

Standard InChI:  InChI=1S/C39H44N4O5/c1-47-31-14-15-34-33(23-31)30(25-41-34)16-19-40-38(45)27-43(39(46)37-24-35(44)32-12-5-6-13-36(32)48-37)20-8-7-9-28-17-21-42(22-18-28)26-29-10-3-2-4-11-29/h2-6,10-15,23-25,28,41H,7-9,16-22,26-27H2,1H3,(H,40,45)

Standard InChI Key:  LHSUEACWFJGZKG-UHFFFAOYSA-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: 648.80

Molecular Weight (Monoisotopic): 648.3312

AlogP: 6.17

#Rotatable Bonds: 14

Polar Surface Area: 107.88

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.32

CX LogP: 5.25

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.84

References

1. Madhav H, Jameel E, Rehan M, Hoda N..  (2022)  Recent advancements in chromone as a privileged scaffold towards the development of small molecules for neurodegenerative therapeutics.,  13  (3.0): [PMID:35434628] [10.1039/d1md00394a]

Source

Source(1):

• Scientific Literature