ID: ALA564460

Max Phase: Preclinical

Molecular Formula: C17H19N5O2S

Molecular Weight: 357.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1CCNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1

Standard InChI:  InChI=1S/C17H19N5O2S/c1-13-5-3-4-6-15(13)9-10-19-25(23,24)16-7-8-17(14(2)11-16)22-12-18-20-21-22/h3-8,11-12,19H,9-10H2,1-2H3

Standard InChI Key:  SXSKSEQGJMOFEH-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: 357.44

Molecular Weight (Monoisotopic): 357.1259

AlogP: 1.80

#Rotatable Bonds: 6

Polar Surface Area: 89.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.48

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -2.57

References

1. Fernández D, Avilés FX, Vendrell J..  (2009)  A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases.,  44  (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034]

Source

Source(1):

• Scientific Literature