ID: ALA2230213

Max Phase: Preclinical

Molecular Formula: C16H16ClN3O2S2

Molecular Weight: 381.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1

Standard InChI:  InChI=1S/C16H16ClN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h5,7-8H,1,6H2,2-4H3

Standard InChI Key:  WJOPEUUFXOPDOL-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: 381.91

Molecular Weight (Monoisotopic): 381.0372

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 60.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.48

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.76

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