ID: ALA2381694

Max Phase: Preclinical

Molecular Formula: C17H12F3NO4

Molecular Weight: 351.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)N(CCOc2ccccc2)c2ccc(OC(F)(F)F)cc21

Standard InChI:  InChI=1S/C17H12F3NO4/c18-17(19,20)25-12-6-7-14-13(10-12)15(22)16(23)21(14)8-9-24-11-4-2-1-3-5-11/h1-7,10H,8-9H2

Standard InChI Key:  LSQVHDRSPDDZCD-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: 351.28

Molecular Weight (Monoisotopic): 351.0718

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.06

References

1. Gentry PR, Bridges TM, Lamsal A, Vinson PN, Smith E, Chase P, Hodder PS, Engers JL, Niswender CM, Daniels JS, Conn PJ, Wood MR, Lindsley CW..  (2013)  Discovery of ML326: The first sub-micromolar, selective M5 PAM.,  23  (10): [PMID:23562060] [10.1016/j.bmcl.2013.03.032]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays