ID: ALA2431140

Max Phase: Preclinical

Molecular Formula: C27H27FN4O2

Molecular Weight: 458.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc2c(N3CCN(c4ccccc4F)CC3)nc(-c3ccccc3)nc2cc1OC

Standard InChI:  InChI=1S/C27H27FN4O2/c1-3-34-25-17-20-22(18-24(25)33-2)29-26(19-9-5-4-6-10-19)30-27(20)32-15-13-31(14-16-32)23-12-8-7-11-21(23)28/h4-12,17-18H,3,13-16H2,1-2H3

Standard InChI Key:  NUEQNASIOICUKI-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: 458.54

Molecular Weight (Monoisotopic): 458.2118

AlogP: 5.17

#Rotatable Bonds: 6

Polar Surface Area: 50.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.50

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.43

References

1. Peddibhotla S, Hedrick MP, Hershberger P, Maloney PR, Li Y, Milewski M, Gosalia P, Gray W, Mehta A, Sugarman E, Hood B, Suyama E, Nguyen K, Heynen-Genel S, Vasile S, Salaniwal S, Stonich D, Su Y, Mangravita-Novo A, Vicchiarelli M, Roth GP, Smith LH, Chung TD, Hanson GR, Thomas JB, Caron MG, Barak LS, Pinkerton AB..  (2013)  Discovery of ML314, a Brain Penetrant Non-Peptidic β-Arrestin Biased Agonist of the Neurotensin NTR1 Receptor.,  4  (9): [PMID:24611085] [10.1021/ml400176n]

Source

Source(1):

• Scientific Literature