(S)-6-(2-chloro-4-methylphenylamino)-4-(4-cyclopropyl-5-(4-isobutylphenyl)isoxazol-3-yl)-6-oxohexanoic acid

ID: ALA4514309

PubChem CID: 71135801

Max Phase: Preclinical

Molecular Formula: C29H33ClN2O4

Molecular Weight: 509.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3ccc(CC(C)C)cc3)c2C2CC2)c(Cl)c1

Standard InChI:  InChI=1S/C29H33ClN2O4/c1-17(2)14-19-5-7-21(8-6-19)29-27(20-9-10-20)28(32-36-29)22(11-13-26(34)35)16-25(33)31-24-12-4-18(3)15-23(24)30/h4-8,12,15,17,20,22H,9-11,13-14,16H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1

Standard InChI Key:  MTYPXFRCKZFZDI-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514309

   (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

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

Calculated Properties

Molecular Weight: 509.05

Molecular Weight (Monoisotopic): 508.2129

AlogP: 7.36

#Rotatable Bonds: 11

Polar Surface Area: 92.43

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.67

CX Basic pKa: ┄

CX LogP: 7.00

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.59

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