ID: ALA2322548

Max Phase: Preclinical

Molecular Formula: C26H25NO6

Molecular Weight: 447.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CC(=O)Nc2ccc(CC(=O)O)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12

Standard InChI:  InChI=1S/C26H25NO6/c1-14-17-10-19-20(26(2,3)4)13-32-21(19)12-22(17)33-25(31)18(14)11-23(28)27-16-7-5-15(6-8-16)9-24(29)30/h5-8,10,12-13H,9,11H2,1-4H3,(H,27,28)(H,29,30)

Standard InChI Key:  OCTFNVALURDXBB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.49

Molecular Weight (Monoisotopic): 447.1682

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 109.75

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 4.38

CX LogD: 1.26

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.65

References

1. Marzaro G, Guiotto A, Borgatti M, Finotti A, Gambari R, Breveglieri G, Chilin A..  (2013)  Psoralen derivatives as inhibitors of NF-κB/DNA interaction: synthesis, molecular modeling, 3D-QSAR, and biological evaluation.,  56  (5): [PMID:23414143] [10.1021/jm3009647]

Source

Source(1):

• Scientific Literature