ID: ALA2230205

Max Phase: Preclinical

Molecular Formula: C16H14BrCl2N3O2S2

Molecular Weight: 495.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1nn(-c2cc3nc(SCC=C(Cl)Cl)sc3cc2Br)c(=O)o1

Standard InChI:  InChI=1S/C16H14BrCl2N3O2S2/c1-16(2,3)13-21-22(15(23)24-13)10-7-9-11(6-8(10)17)26-14(20-9)25-5-4-12(18)19/h4,6-7H,5H2,1-3H3

Standard InChI Key:  UKVVTGRDMHTGHD-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: 495.25

Molecular Weight (Monoisotopic): 492.9088

AlogP: 5.91

#Rotatable Bonds: 4

Polar Surface Area: 60.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.41

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -1.37

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