ID: ALA5205107

Max Phase: Preclinical

Molecular Formula: C12H14N4O2

Molecular Weight: 246.27

Representations

Canonical SMILES:  O=C(O)C1CCN(c2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C12H14N4O2/c17-12(18)8-2-5-16(6-3-8)11-9-1-4-13-10(9)14-7-15-11/h1,4,7-8H,2-3,5-6H2,(H,17,18)(H,13,14,15)

Standard InChI Key:  RUXSFWFRCSJWQK-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: 246.27

Molecular Weight (Monoisotopic): 246.1117

AlogP: 1.26

#Rotatable Bonds: 2

Polar Surface Area: 82.11

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa: 7.46

CX LogP: -0.88

CX LogD: -1.14

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.06

References

1. Sherrill LM, Joya EE, Walker A, Roy A, Alhammad YM, Atobatele M, Wazir S, Abbas G, Keane P, Zhuo J, Leung AKL, Johnson DK, Lehtiö L, Fehr AR, Ferraris D..  (2022)  Design, synthesis and evaluation of inhibitors of the SARS-CoV-2 nsp3 macrodomain.,  67  [PMID:35597097] [10.1016/j.bmc.2022.116788]

Source

Source(1):

• Scientific Literature