ID: ALA552464

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1Nc1ccccc1CC(=O)O

Standard InChI:  InChI=1S/C15H15NO2/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

Standard InChI Key:  DSVYFSJGCZCDMP-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: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.69

CX Basic pKa:

CX LogP: 3.56

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.80

References

1. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M..  (2009)  Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.,  19  (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027]

Source

Source(1):

• Scientific Literature