ID: ALA3775781

Max Phase: Preclinical

Molecular Formula: C22H31ClN4O

Molecular Weight: 402.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(CCC(=O)Nc2cccc(Cl)c2C)nnc1CCC1CCCCC1

Standard InChI:  InChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28)

Standard InChI Key:  WSGYCZCOEBMEQX-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: 402.97

Molecular Weight (Monoisotopic): 402.2186

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.38

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.56

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