ID: ALA1836532

Max Phase: Preclinical

Molecular Formula: C13H11Cl2N5O3

Molecular Weight: 356.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NC(=O)c1ccccc1Nc1nc(Cl)nc(Cl)n1)C(=O)O

Standard InChI:  InChI=1S/C13H11Cl2N5O3/c1-6(10(22)23)16-9(21)7-4-2-3-5-8(7)17-13-19-11(14)18-12(15)20-13/h2-6H,1H3,(H,16,21)(H,22,23)(H,17,18,19,20)/t6-/m1/s1

Standard InChI Key:  DUGNJAKXRAXNTI-ZCFIWIBFSA-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: 356.17

Molecular Weight (Monoisotopic): 355.0239

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 117.10

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.80

CX Basic pKa:

CX LogP: 4.21

CX LogD: 0.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.12

References

1. Sosič I, Mirković B, Turk S, Štefaneb B, Kos J, Gobec S..  (2011)  Discovery and kinetic evaluation of 6-substituted 4-benzylthio-1,3,5-triazin-2(1H)-ones as inhibitors of cathepsin B.,  46  (9): [PMID:21849222] [10.1016/j.ejmech.2011.08.005]

Source

Source(1):

• Scientific Literature