ID: ALA2431110

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(C3CC3)nc(N3CCNCC3)c2cc1OC

Standard InChI:  InChI=1S/C17H22N4O2/c1-22-14-9-12-13(10-15(14)23-2)19-16(11-3-4-11)20-17(12)21-7-5-18-6-8-21/h9-11,18H,3-8H2,1-2H3

Standard InChI Key:  DNVUUDPAIIWHMU-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: 314.39

Molecular Weight (Monoisotopic): 314.1743

AlogP: 1.93

#Rotatable Bonds: 4

Polar Surface Area: 59.51

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.78

CX LogP: 2.51

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -0.83

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