ID: ALA4634960

Max Phase: Preclinical

Molecular Formula: C16H11FN2O3

Molecular Weight: 298.27

Molecule Type: Unknown

Representations

Canonical SMILES:  N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(F)c1

Standard InChI:  InChI=1S/C16H11FN2O3/c17-10-4-2-5-11(8-10)19-16(21)12-7-9-3-1-6-13(20)14(9)22-15(12)18/h1-8,18,20H,(H,19,21)

Standard InChI Key:  SSZMTVBOJMKJFN-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: 298.27

Molecular Weight (Monoisotopic): 298.0754

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 86.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 3.91

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.08

References

1. Endo S, Oguri H, Segawa J, Kawai M, Hu D, Xia S, Okada T, Irie K, Fujii S, Gouda H, Iguchi K, Matsukawa T, Fujimoto N, Nakayama T, Toyooka N, Matsunaga T, Ikari A..  (2020)  Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer.,  63  (18): [PMID:32847363] [10.1021/acs.jmedchem.0c00939]

Source

Source(1):

• Scientific Literature