ID: ALA2441096

Max Phase: Preclinical

Molecular Formula: C19H15NO2

Molecular Weight: 289.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C19H15NO2/c21-19(15-7-3-1-4-8-15)20-16-11-13-18(14-12-16)22-17-9-5-2-6-10-17/h1-14H,(H,20,21)

Standard InChI Key:  JHKKWBHGUKVOET-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 289.33

Molecular Weight (Monoisotopic): 289.1103

AlogP: 4.73

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.04

References

1. Yamada A, Fujii S, Mori S, Kagechika H..  (2013)  Design and Synthesis of 4-(4-Benzoylaminophenoxy)phenol Derivatives As Androgen Receptor Antagonists.,  4  (10): [PMID:24900588] [10.1021/ml4001744]

2. Yamada A, Kazui Y, Yoshioka H, Tanatani A, Mori S, Kagechika H, Fujii S..  (2016)  Development of N-(4-Phenoxyphenyl)benzenesulfonamide Derivatives as Novel Nonsteroidal Progesterone Receptor Antagonists.,  7  (12): [PMID:27994732] [10.1021/acsmedchemlett.6b00184]

Source

Source(1):

• Scientific Literature