ID: ALA2430743

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](Nc1nc(-c2ccc(C(=O)O)cc2)cnc1N)c1ccccc1

Standard InChI:  InChI=1S/C19H18N4O2/c1-12(13-5-3-2-4-6-13)22-18-17(20)21-11-16(23-18)14-7-9-15(10-8-14)19(24)25/h2-12H,1H3,(H2,20,21)(H,22,23)(H,24,25)/t12-/m1/s1

Standard InChI Key:  QAVFLBIUQGWUFC-GFCCVEGCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 101.13

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.96

CX Basic pKa: 1.82

CX LogP: 3.20

CX LogD: 0.00

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.78

References

1. Fauber BP, Dragovich PS, Chen J, Corson LB, Ding CZ, Eigenbrot C, Giannetti AM, Hunsaker T, Labadie S, Liu Y, Liu Y, Malek S, Peterson D, Pitts K, Sideris S, Ultsch M, VanderPorten E, Wang J, Wei B, Yen I, Yue Q..  (2013)  Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase.,  23  (20): [PMID:24012183] [10.1016/j.bmcl.2013.08.060]

Source

Source(1):

• Scientific Literature