ID: ALA2230219

Max Phase: Preclinical

Molecular Formula: C15H14FN3O4S2

Molecular Weight: 383.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1

Standard InChI:  InChI=1S/C15H14FN3O4S2/c1-15(2,3)11-18-19(13(20)23-11)9-6-8-10(5-7(9)16)24-12(17-8)25-14(21)22-4/h5-6H,1-4H3

Standard InChI Key:  WJMZUQLORLSMDN-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: 383.43

Molecular Weight (Monoisotopic): 383.0410

AlogP: 3.73

#Rotatable Bonds: 2

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.56

References

1. Jiang LL, Tan Y, Zhu XL, Wang ZF, Zuo Y, Chen Q, Xi Z, Yang GF..  (2010)  Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors.,  58  (5): [PMID:19954223] [10.1021/jf9026298]

Source

Source(1):

• Scientific Literature