ID: ALA4104559

Max Phase: Preclinical

Molecular Formula: C14H15ClN4O

Molecular Weight: 290.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(Cl)c(N2CCNCC2)cnn1-c1ccccc1

Standard InChI:  InChI=1S/C14H15ClN4O/c15-13-12(18-8-6-16-7-9-18)10-17-19(14(13)20)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2

Standard InChI Key:  YPCRZRLLNDTCOR-UHFFFAOYSA-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: 290.75

Molecular Weight (Monoisotopic): 290.0934

AlogP: 1.30

#Rotatable Bonds: 2

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.93

CX LogP: 1.39

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.72

References

1. Llona-Minguez S, Häggblad M, Martens U, Throup A, Loseva O, Jemth AS, Lundgren B, Scobie M, Helleday T..  (2017)  Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 1: Triazoles, triazolopyrimidines, triazinoindoles, quinoline hydrazones and arylpiperazines.,  27  (16): [PMID:28687206] [10.1016/j.bmcl.2017.06.038]

Source

Source(1):

• Scientific Literature