N-(3-Fluorophenyl)-8-hydroxy-2-imino-2H-chromene-3-carboxamide

ID: ALA4634960

Chembl Id: CHEMBL4634960

PubChem CID: 151902178

Max Phase: Preclinical

Molecular Formula: C16H11FN2O3

Molecular Weight: 298.27

Molecule Type: Unknown

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4634960

   ---

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

Calculated 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: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

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