ID: ALA5271072

Max Phase: Preclinical

Molecular Formula: C22H20N4O4

Molecular Weight: 404.43

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@@H]1c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C22H20N4O4/c1-3-30-22(27)19-13(2)24-21-15(12-23-16-9-5-6-10-17(16)25-21)20(19)14-8-4-7-11-18(14)26(28)29/h4-12,20,24-25H,3H2,1-2H3/t20-/m0/s1

Standard InChI Key:  SJSJDWHYJXEJSQ-FQEVSTJZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 404.43

Molecular Weight (Monoisotopic): 404.1485

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 105.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.50

CX Basic pKa: 5.05

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.61

References

1. Patel BA, D'Amico TL, Blagg BSJ..  (2020)  Natural products and other inhibitors of F₁F_O ATP synthase.,  207  [PMID:32942072] [10.1016/j.ejmech.2020.112779]

Source

Source(1):

• Scientific Literature