ID: ALA1089732

Max Phase: Preclinical

Molecular Formula: C15H7ClO7

Molecular Weight: 334.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O

Standard InChI:  InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23)

Standard InChI Key:  JGHTWRZCNLXYPF-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 334.67

Molecular Weight (Monoisotopic): 333.9880

AlogP: 1.93

#Rotatable Bonds: 1

Polar Surface Area: 132.13

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.40

CX Basic pKa:

CX LogP: 3.57

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: 1.32

References

1. Arioka S, Sakagami M, Uematsu R, Yamaguchi H, Togame H, Takemoto H, Hinou H, Nishimura S..  (2010)  Potent inhibitor scaffold against Trypanosoma cruzi trans-sialidase.,  18  (4): [PMID:20097567] [10.1016/j.bmc.2009.12.062]

2. Figueroa M, Jarmusch AK, Raja HA, El-Elimat T, Kavanaugh JS, Horswill AR, Cooks RG, Cech NB, Oberlies NH..  (2014)  Polyhydroxyanthraquinones as quorum sensing inhibitors from the guttates of Penicillium restrictum and their analysis by desorption electrospray ionization mass spectrometry.,  77  (6): [PMID:24911880] [10.1021/np5000704]

Source

Source(1):

• Scientific Literature