ID: ALA1926967

Max Phase: Preclinical

Molecular Formula: C18H20ClN3O4S2

Molecular Weight: 441.96

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H20ClN3O4S2/c1-5-25-14(23)6-7-27-16-20-11-9-12(10(19)8-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3

Standard InChI Key:  HGLVPHILIRYFQS-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: 441.96

Molecular Weight (Monoisotopic): 441.0584

AlogP: 4.43

#Rotatable Bonds: 6

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: 0.51

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.73

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