ID: ALA4777069

Max Phase: Preclinical

Molecular Formula: C27H31F3N2O4

Molecular Weight: 504.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C27H31F3N2O4/c1-6-35-11-12-36-22-15-18-17(25(2,3)9-10-26(18,4)5)14-21(22)32-20-8-7-16(23(33)34)13-19(20)31-24(32)27(28,29)30/h7-8,13-15H,6,9-12H2,1-5H3,(H,33,34)

Standard InChI Key:  FKCNXNPZSKIRIX-UHFFFAOYSA-N

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: 504.55

Molecular Weight (Monoisotopic): 504.2236

AlogP: 6.51

#Rotatable Bonds: 7

Polar Surface Area: 73.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa: 0.80

CX LogP: 6.83

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.64

References

1. Watanabe M,Fujihara M,Motoyama T,Kawasaki M,Yamada S,Takamura Y,Ito S,Makishima M,Nakano S,Kakuta H.  (2021)  Discovery of a "Gatekeeper" Antagonist that Blocks Entry Pathway to Retinoid X Receptors (RXRs) without Allosteric Ligand Inhibition in Permissive RXR Heterodimers.,  64  (1.0): [PMID:33356247] [10.1021/acs.jmedchem.0c01354]

2. Watanabe M, Nakamura-Nakayama M, Fujihara M, Kawasaki M, Nakano S, Kakuta H..  (2022)  Increased Molecular Flexibility Widens the Gap between K _i and K _d values in Screening for Retinoid X Receptor Modulators.,  13  (2.0): [PMID:35178177] [10.1021/acsmedchemlett.1c00575]

Source

Source(1):

• Scientific Literature