ID: ALA2431113

Max Phase: Preclinical

Molecular Formula: C22H26N4O3

Molecular Weight: 394.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC

Standard InChI:  InChI=1S/C22H26N4O3/c1-15-23-17-14-21(29-4)20(28-3)13-16(17)22(24-15)26-11-9-25(10-12-26)18-7-5-6-8-19(18)27-2/h5-8,13-14H,9-12H2,1-4H3

Standard InChI Key:  CCQPDXZIANCXGP-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: 394.48

Molecular Weight (Monoisotopic): 394.2005

AlogP: 3.29

#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: 6.32

CX LogP: 4.01

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.10

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