ID: ALA578040

Max Phase: Preclinical

Molecular Formula: C17H16ClNO4

Molecular Weight: 298.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2cc(O)c(O)cc2cc(-c2ccc(O)c(O)c2)[n+]1C.[Cl-]

Standard InChI:  InChI=1S/C17H15NO4.ClH/c1-9-12-8-17(22)16(21)7-11(12)5-13(18(9)2)10-3-4-14(19)15(20)6-10;/h3-8H,1-2H3,(H3,19,20,21,22);1H

Standard InChI Key:  HKZLOKNAPGXVMF-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: 298.32

Molecular Weight (Monoisotopic): 298.1074

AlogP: 2.46

#Rotatable Bonds: 1

Polar Surface Area: 84.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa:

CX LogP: -2.18

CX LogD: -2.29

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.41

Np Likeness Score: 0.85

References

1. Beausoleil E, Chauvignac C, Taverne T, Lacombe S, Pognante L, Leblond B, Pallares D, Oliveira CD, Bachelot F, Carton R, Peillon H, Coutadeur S, Picard V, Lambeng N, Désiré L, Schweighoffer F..  (2009)  Structure-activity relationship of isoform selective inhibitors of Rac1/1b GTPase nucleotide binding.,  19  (19): [PMID:19716293] [10.1016/j.bmcl.2009.08.037]

Source

Source(1):

• Scientific Literature