ID: ALA3775499

Max Phase: Preclinical

Molecular Formula: C22H28N4O

Molecular Weight: 364.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)C

Standard InChI:  InChI=1S/C22H28N4O/c1-4-26-20(13-12-16(2)3)24-25-21(26)14-15-22(27)23-19-11-7-9-17-8-5-6-10-18(17)19/h5-11,16H,4,12-15H2,1-3H3,(H,23,27)

Standard InChI Key:  SFLSFBBZAKRQJA-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: 364.49

Molecular Weight (Monoisotopic): 364.2263

AlogP: 4.61

#Rotatable Bonds: 8

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.45

CX Basic pKa: 2.38

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.30

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.,  7  (1): [PMID:26819660] [10.1021/acsmedchemlett.5b00253]

Source

Source(1):

• Scientific Literature