ID: ALA2431139

Max Phase: Preclinical

Molecular Formula: C27H28N4O2

Molecular Weight: 440.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc2c(N3CCN(c4ccccc4)CC3)nc(-c3ccccc3)nc2cc1OC

Standard InChI:  InChI=1S/C27H28N4O2/c1-3-33-25-18-22-23(19-24(25)32-2)28-26(20-10-6-4-7-11-20)29-27(22)31-16-14-30(15-17-31)21-12-8-5-9-13-21/h4-13,18-19H,3,14-17H2,1-2H3

Standard InChI Key:  UJZHLHQBLBGFDP-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: 440.55

Molecular Weight (Monoisotopic): 440.2212

AlogP: 5.03

#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: 6.40

CX LogD: 6.39

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.23

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