ID: ALA2431112

Max Phase: Preclinical

Molecular Formula: C21H24N4O3

Molecular Weight: 380.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(N3CCN(c4ccccc4OC)CC3)c2cc1OC

Standard InChI:  InChI=1S/C21H24N4O3/c1-26-18-7-5-4-6-17(18)24-8-10-25(11-9-24)21-15-12-19(27-2)20(28-3)13-16(15)22-14-23-21/h4-7,12-14H,8-11H2,1-3H3

Standard InChI Key:  OTRKBWNAVFQFNL-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: 380.45

Molecular Weight (Monoisotopic): 380.1848

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 59.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.37

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.04

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