ID: ALA4100050

Max Phase: Preclinical

Molecular Formula: C18H14N2O3

Molecular Weight: 306.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc2cc(O)ccc2c1)c1ccccc1O

Standard InChI:  InChI=1S/C18H14N2O3/c21-15-8-7-13-9-12(5-6-14(13)10-15)11-19-20-18(23)16-3-1-2-4-17(16)22/h1-11,21-22H,(H,20,23)/b19-11+

Standard InChI Key:  WKWBRLIGMFVPRJ-YBFXNURJSA-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: 306.32

Molecular Weight (Monoisotopic): 306.1004

AlogP: 3.01

#Rotatable Bonds: 3

Polar Surface Area: 81.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.02

CX Basic pKa: 1.59

CX LogP: 4.00

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.75

References

1. Huff SE, Mohammed FA, Yang M, Agrawal P, Pink J, Harris ME, Dealwis CG, Viswanathan R..  (2018)  Structure-Guided Synthesis and Mechanistic Studies Reveal Sweetspots on Naphthyl Salicyl Hydrazone Scaffold as Non-Nucleosidic Competitive, Reversible Inhibitors of Human Ribonucleotide Reductase.,  61  (3): [PMID:29253340] [10.1021/acs.jmedchem.7b00530]

Source

Source(1):

• Scientific Literature