ID: ALA3775900

Max Phase: Preclinical

Molecular Formula: C25H32N4O

Molecular Weight: 404.56

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC1CCCCC1

Standard InChI:  InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)

Standard InChI Key:  SZWIGRNIVUKPOZ-UHFFFAOYSA-N

Associated Targets(Human)

RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 404.56Molecular Weight (Monoisotopic): 404.2576AlogP: 5.54#Rotatable Bonds: 8
Polar Surface Area: 59.81Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.45CX Basic pKa: 2.38CX LogP: 4.72CX LogD: 4.72
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: -1.21

References

1. Hirata K, Kotoku M, Seki N, Maeba T, Maeda K, Hirashima S, Sakai T, Obika S, Hori A, Hase Y, Yamaguchi T, Katsuda Y, Hata T, Miyagawa N, Arita K, Nomura Y, Asahina K, Aratsu Y, Kamada M, Adachi T, Noguchi M, Doi S, Crowe P, Bradley E, Steensma R, Tao H, Fenn M, Babine R, Li X, Thacher S, Hashimoto H, Shiozaki M..  (2016)  SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious RORγ Inhibitor.,  (1): [PMID:26819660] [10.1021/acsmedchemlett.5b00253]

Source