ID: ALA1926974

Max Phase: Preclinical

Molecular Formula: C19H22BrN3O4S2

Molecular Weight: 500.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1

Standard InChI:  InChI=1S/C19H22BrN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3

Standard InChI Key:  FLJNXHSXVZGAJD-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: 500.44

Molecular Weight (Monoisotopic): 499.0235

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.44

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: -1.48

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