ID: ALA423693

Max Phase: Preclinical

Molecular Formula: C32H25NO5

Molecular Weight: 503.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(Oc2ccc3cc(OCc4ccccc4)ccc3c2)cc1)Nc1ccccc1C(=O)O

Standard InChI:  InChI=1S/C32H25NO5/c34-31(33-30-9-5-4-8-29(30)32(35)36)18-22-10-14-26(15-11-22)38-28-17-13-24-19-27(16-12-25(24)20-28)37-21-23-6-2-1-3-7-23/h1-17,19-20H,18,21H2,(H,33,34)(H,35,36)

Standard InChI Key:  SBIIUSCXSOABNW-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: 503.55

Molecular Weight (Monoisotopic): 503.1733

AlogP: 7.09

#Rotatable Bonds: 9

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 7.41

CX LogD: 4.05

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.72

References

1. Hasegawa M, Takenouchi K, Takahashi K, Takeuchi T, Komoriya K, Uejima Y, Kamimura T..  (1997)  Novel naphthalene derivatives as inhibitors of human immunoglobulin E antibody production.,  40  (4): [PMID:9046329] [10.1021/jm9605041]

Source

Source(1):

• Scientific Literature