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

ID: ALA4646593

Chembl Id: CHEMBL4646593

PubChem CID: 150819982

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1

Standard InChI:  InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)

Standard InChI Key:  KJSIIAIZHJYKDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4646593

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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: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 3.43

#Rotatable Bonds: 3

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: 4.56

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -0.75

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