ID: ALA4874180

Max Phase: Preclinical

Molecular Formula: C16H14Cl2N4O2

Molecular Weight: 365.22

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)n1

Standard InChI:  InChI=1S/C16H14Cl2N4O2/c1-21-5-4-15(20-21)22-14(9-13(19-22)2-3-16(23)24)10-6-11(17)8-12(18)7-10/h4-9H,2-3H2,1H3,(H,23,24)

Standard InChI Key:  LAWBOFSGWMPKIF-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: 365.22

Molecular Weight (Monoisotopic): 364.0494

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 72.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.85

CX Basic pKa: 2.03

CX LogP: 3.71

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.25

References

1. Schierle S, Chaikuad A, Lillich FF, Ni X, Woltersdorf S, Schallmayer E, Renelt B, Ronchetti R, Knapp S, Proschak E, Merk D..  (2021)  Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.,  64  (8.0): [PMID:33793232] [10.1021/acs.jmedchem.1c00235]

Source

Source(1):

• Scientific Literature