ID: ALA2431138

Max Phase: Preclinical

Molecular Formula: C28H30N4O3

Molecular Weight: 470.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc2c(N3CCN(c4ccccc4OC)CC3)nc(-c3ccccc3)nc2cc1OC

Standard InChI:  InChI=1S/C28H30N4O3/c1-4-35-26-18-21-22(19-25(26)34-3)29-27(20-10-6-5-7-11-20)30-28(21)32-16-14-31(15-17-32)23-12-8-9-13-24(23)33-2/h5-13,18-19H,4,14-17H2,1-3H3

Standard InChI Key:  NXMBWHFJPVYHOT-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: 470.57

Molecular Weight (Monoisotopic): 470.2318

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 59.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.50

CX LogP: 6.20

CX LogD: 6.19

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.20

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