ID: ALA4537625

Max Phase: Preclinical

Molecular Formula: C26H28Cl2N3NaO5

Molecular Weight: 534.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)Cc1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(Cl)cc3Cl)c2C2CC2)no1.[Na+]

Standard InChI:  InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1

Standard InChI Key:  YEQSGBJZMBCONP-RSAXXLAASA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 534.44

Molecular Weight (Monoisotopic): 533.1484

AlogP: 7.08

#Rotatable Bonds: 10

Polar Surface Area: 118.46

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.25

CX Basic pKa:

CX LogP: 5.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.78

References

1. Kotoku M, Maeba T, Fujioka S, Yokota M, Seki N, Ito K, Suwa Y, Ikenogami T, Hirata K, Hase Y, Katsuda Y, Miyagawa N, Arita K, Asahina K, Noguchi M, Nomura A, Doi S, Adachi T, Crowe P, Tao H, Thacher S, Hashimoto H, Suzuki T, Shiozaki M..  (2019)  Discovery of Second Generation RORγ Inhibitors Composed of an Azole Scaffold.,  62  (5): [PMID:30776227] [10.1021/acs.jmedchem.8b01567]

Source

Source(1):

• Scientific Literature