ID: ALA3318474

Max Phase: Preclinical

Molecular Formula: C18H13Br2ClO2S

Molecular Weight: 488.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2c(Br)cccc2Br)CC(O)=C1Sc1ccccc1Cl

Standard InChI:  InChI=1S/C18H13Br2ClO2S/c19-11-4-3-5-12(20)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-6-13(16)21/h1-7,10,22H,8-9H2

Standard InChI Key:  YIQPNPUQQTWDPD-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: 488.63

Molecular Weight (Monoisotopic): 485.8692

AlogP: 6.87

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.43

CX Basic pKa:

CX LogP: 5.98

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.40

References

1. Dragovich PS, Fauber BP, Boggs J, Chen J, Corson LB, Ding CZ, Eigenbrot C, Ge H, Giannetti AM, Hunsaker T, Labadie S, Li C, Liu Y, Liu Y, Ma S, Malek S, Peterson D, Pitts KE, Purkey HE, Robarge K, Salphati L, Sideris S, Ultsch M, VanderPorten E, Wang J, Wei B, Xu Q, Yen I, Yue Q, Zhang H, Zhang X, Zhou A..  (2014)  Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.,  24  (16): [PMID:25037916] [10.1016/j.bmcl.2014.06.076]

Source

Source(1):

• Scientific Literature