ID: ALA3629175

Max Phase: Preclinical

Molecular Formula: C27H29N5O4

Molecular Weight: 487.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(Nc2nc3cc(NC(=O)CCCCOc4ccc(/C(N)=N/O)cc4)ccc3o2)cc1

Standard InChI:  InChI=1S/C27H29N5O4/c1-2-18-6-10-20(11-7-18)30-27-31-23-17-21(12-15-24(23)36-27)29-25(33)5-3-4-16-35-22-13-8-19(9-14-22)26(28)32-34/h6-15,17,34H,2-5,16H2,1H3,(H2,28,32)(H,29,33)(H,30,31)

Standard InChI Key:  UKZDDUFFSFEDPW-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: 487.56

Molecular Weight (Monoisotopic): 487.2220

AlogP: 5.42

#Rotatable Bonds: 11

Polar Surface Area: 135.00

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.93

CX Basic pKa: 15.00

CX LogP: 5.04

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.07

Np Likeness Score: -1.29

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