ID: ALA4527609

Max Phase: Preclinical

Molecular Formula: C15H11N3O2

Molecular Weight: 265.27

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cccc(-n2cc(-c3ccccc3)nn2)c1

Standard InChI:  InChI=1S/C15H11N3O2/c19-15(20)12-7-4-8-13(9-12)18-10-14(16-17-18)11-5-2-1-3-6-11/h1-10H,(H,19,20)

Standard InChI Key:  XZAYGSRCUBISCE-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: 265.27

Molecular Weight (Monoisotopic): 265.0851

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.93

CX Basic pKa:

CX LogP: 3.37

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.64

References

1. Kirsch P, Jakob V, Oberhausen K, Stein SC, Cucarro I, Schulz TF, Empting M..  (2019)  Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi's Sarcoma-Associated Herpesvirus/Human Herpesvirus 8.,  62  (8): [PMID:30888817] [10.1021/acs.jmedchem.8b01827]

2. Kronenberger T, Ferreira GM, de Souza ADF, da Silva Santos S, Poso A, Ribeiro JA, Tavares MT, Pavan FR, Trossini GHG, Dias MVB, Parise-Filho R..  (2020)  Design, synthesis and biological activity of novel substituted 3-benzoic acid derivatives as MtDHFR inhibitors.,  28  (15): [PMID:32631571] [10.1016/j.bmc.2020.115600]

Source

Source(1):

• Scientific Literature