ID: ALA2431137

Max Phase: Preclinical

Molecular Formula: C26H25ClN4O2

Molecular Weight: 460.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC

Standard InChI:  InChI=1S/C26H25ClN4O2/c1-32-23-16-19-21(17-24(23)33-2)28-25(18-8-4-3-5-9-18)29-26(19)31-14-12-30(13-15-31)22-11-7-6-10-20(22)27/h3-11,16-17H,12-15H2,1-2H3

Standard InChI Key:  UKCACNHYQQFMNR-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: 460.97

Molecular Weight (Monoisotopic): 460.1666

AlogP: 5.29

#Rotatable Bonds: 5

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: 6.61

CX LogD: 6.61

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.25

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