ID: ALA1926971

Max Phase: Preclinical

Molecular Formula: C18H20BrN3O4S2

Molecular Weight: 486.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1

Standard InChI:  InChI=1S/C18H20BrN3O4S2/c1-6-25-14(23)9(2)27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h7-9H,6H2,1-5H3

Standard InChI Key:  ZETWLEAFCSFIFI-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: 486.41

Molecular Weight (Monoisotopic): 485.0079

AlogP: 4.54

#Rotatable Bonds: 5

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: 0.35

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.61

References

1. Zuo Y, Yang SG, Jiang LL, Hao GF, Wang ZF, Wu QY, Xi Z, Yang GF..  (2012)  Quantitative structure-activity relationships of 1,3,4-thiadiazol-2(3H)-ones and 1,3,4-oxadiazol-2(3H)-ones as human protoporphyrinogen oxidase inhibitors.,  20  (1): [PMID:22130420] [10.1016/j.bmc.2011.10.079]

2. 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