ID: ALA5278653

Max Phase: Preclinical

Molecular Formula: C13H14N4O4

Molecular Weight: 290.28

Representations

Canonical SMILES:  CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C13H14N4O4/c1-7-5-12(19)15-16-13(7)9-3-4-10(14-8(2)18)11(6-9)17(20)21/h3-4,6-7H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-/m1/s1

Standard InChI Key:  LLLDRLNHTMUACB-SSDOTTSWSA-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: 290.28

Molecular Weight (Monoisotopic): 290.1015

AlogP: 1.41

#Rotatable Bonds: 3

Polar Surface Area: 113.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa: 0.66

CX LogP: 0.72

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.27

References

1. Lewis TA, de Waal L, Wu X, Youngsaye W, Wengner A, Kopitz C, Lange M, Gradl S, Ellermann M, Lienau P, Schreiber SL, Greulich H, Meyerson M..  (2019)  Optimization of PDE3A Modulators for SLFN12-Dependent Cancer Cell Killing.,  10  (11): [PMID:31749907] [10.1021/acsmedchemlett.9b00360]

Source

Source(1):

• Scientific Literature