ID: ALA2251515

Max Phase: Preclinical

Molecular Formula: C16H15N3O4S

Molecular Weight: 345.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)c2ncccc12

Standard InChI:  InChI=1S/C16H15N3O4S/c1-9-15(19(21)10(2)18-9)16(20)12-6-7-13(24(3,22)23)14-11(12)5-4-8-17-14/h4-8,21H,1-3H3

Standard InChI Key:  NRIZWWCLSCCNDD-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: 345.38

Molecular Weight (Monoisotopic): 345.0783

AlogP: 1.92

#Rotatable Bonds: 3

Polar Surface Area: 102.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.13

CX Basic pKa: 3.88

CX LogP: -0.19

CX LogD: -0.19

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -1.17

References

1. Witschel M..  (2009)  Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors.,  17  (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006]

Source

Source(1):

• Scientific Literature