ID: ALA4632369

Max Phase: Preclinical

Molecular Formula: C21H16ClNO3

Molecular Weight: 365.82

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2

Standard InChI:  InChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)

Standard InChI Key:  LOEBSRSQBHSNFT-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: 365.82

Molecular Weight (Monoisotopic): 365.0819

AlogP: 5.38

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 6.50

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -0.66

References

1. Su H, Zou Y, Chen G, Dou H, Xie H, Yuan X, Zhang X, Zhang N, Li M, Xu Y..  (2020)  Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.,  63  (8): [PMID:32202425] [10.1021/acs.jmedchem.9b02107]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature