ID: ALA4647549

Max Phase: Preclinical

Molecular Formula: C15H13NO5

Molecular Weight: 287.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1

Standard InChI:  InChI=1S/C15H13NO5/c1-20-15(17)12-4-2-3-11(9-12)10-21-14-7-5-13(6-8-14)16(18)19/h2-9H,10H2,1H3

Standard InChI Key:  RYJMFXKDQFMVIB-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: 287.27

Molecular Weight (Monoisotopic): 287.0794

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.48

Np Likeness Score: -1.10

References

1. 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