ID: ALA5179790

Max Phase: Preclinical

Molecular Formula: C12H8N6O4

Molecular Weight: 300.23

Representations

Canonical SMILES:  O=C(O)c1cn(-c2cccc(-n3cc(C(=O)O)nn3)c2)nn1

Standard InChI:  InChI=1S/C12H8N6O4/c19-11(20)9-5-17(15-13-9)7-2-1-3-8(4-7)18-6-10(12(21)22)14-16-18/h1-6H,(H,19,20)(H,21,22)

Standard InChI Key:  XTPSISALMIWYPQ-UHFFFAOYSA-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: 300.23

Molecular Weight (Monoisotopic): 300.0607

AlogP: 0.24

#Rotatable Bonds: 4

Polar Surface Area: 136.02

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.71

CX Basic pKa:

CX LogP: 1.47

CX LogD: -5.48

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.30

References

1. Das A, Dasgupta S, Pathak T..  (2022)  Crescent-shaped meta-substituted benzene derivatives as a new class of non-nucleoside ribonuclease A inhibitors.,  71  [PMID:35944385] [10.1016/j.bmc.2022.116888]

Source

Source(1):

• Scientific Literature