ID: ALA3629176

Max Phase: Preclinical

Molecular Formula: C25H25N5O4

Molecular Weight: 459.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=N\O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1

Standard InChI:  InChI=1S/C25H25N5O4/c26-24(30-32)17-9-12-20(13-10-17)33-15-5-4-8-23(31)27-19-11-14-22-21(16-19)29-25(34-22)28-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,32H,4-5,8,15H2,(H2,26,30)(H,27,31)(H,28,29)

Standard InChI Key:  BBIHNWXCAPRXPJ-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: 459.51

Molecular Weight (Monoisotopic): 459.1907

AlogP: 4.85

#Rotatable Bonds: 10

Polar Surface Area: 135.00

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.92

CX Basic pKa: 15.00

CX LogP: 4.09

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.09

Np Likeness Score: -1.33

References

1. Kang JH, Ting Z, Moon MR, Sim JS, Lee JM, Doh KE, Hong S, Cui M, Choi S, Chang HW, Park Choo HY, Yim M..  (2015)  5-Lipoxygenase inhibitors suppress RANKL-induced osteoclast formation via NFATc1 expression.,  23  (21): [PMID:26432605] [10.1016/j.bmc.2015.09.025]

Source

Source(1):

• Scientific Literature