ID: ALA135189

Max Phase: Preclinical

Molecular Formula: C7H6O4

Molecular Weight: 154.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)cccc(O)c1O

Standard InChI:  InChI=1S/C7H6O4/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H3,8,9,10,11)

Standard InChI Key:  HQLHJCFATKAUSO-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: 154.12

Molecular Weight (Monoisotopic): 154.0266

AlogP: 0.16

#Rotatable Bonds: 0

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.19

CX Basic pKa: 4.04

CX LogP: 0.44

CX LogD: 0.37

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.50

Np Likeness Score: 0.72

References

1. Piettre SR, André C, Chanal MC, Ducep JB, Lesur B, Piriou F, Raboisson P, Rondeau JM, Schelcher C, Zimmermann P, Ganzhorn AJ..  (1997)  Monoaryl- and bisaryldihydroxytropolones as potent inhibitors of inositol monophosphatase.,  40  (26): [PMID:9435892] [10.1021/jm9701942]

2. Meck C, D'Erasmo MP, Hirsch DR, Murelli RP..  (2014)  The biology and synthesis of α-hydroxytropolones.,  5  (7): [PMID:25089179] [10.1039/c4md00055b]

Source

Source(1):

• Scientific Literature