ID: ALA2425627

Max Phase: Preclinical

Molecular Formula: C15H16N4O3S

Molecular Weight: 332.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)Nc1sc(-c2ccccc2OC2CNC2)cc1C(N)=O

Standard InChI:  InChI=1S/C15H16N4O3S/c16-13(20)10-5-12(23-14(10)19-15(17)21)9-3-1-2-4-11(9)22-8-6-18-7-8/h1-5,8,18H,6-7H2,(H2,16,20)(H3,17,19,21)

Standard InChI Key:  JATLYEOSXJJASN-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: 332.39

Molecular Weight (Monoisotopic): 332.0943

AlogP: 1.36

#Rotatable Bonds: 5

Polar Surface Area: 119.47

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa: 8.54

CX LogP: 1.33

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.73

References

1. Hendrickx R, Johansson JG, Lohmann C, Jenvert RM, Blomgren A, Börjesson L, Gustavsson L..  (2013)  Identification of novel substrates and structure-activity relationship of cellular uptake mediated by human organic cation transporters 1 and 2.,  56  (18): [PMID:23984907] [10.1021/jm400966v]

Source

Source(1):

• Scientific Literature