(S)-2-amino-3-(1H-imidazol-4-yl)-N-(quinolin-8-yl)propanamide

ID: ALA5284556

Chembl Id: CHEMBL5284556

Max Phase: Preclinical

Molecular Formula: C16H17N5O

Molecular Weight: 295.35

Names and Identifiers

Canonical SMILES:  N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12

Standard InChI:  InChI=1S/C16H17N5O/c17-14(7-13-9-18-10-21-13)16(22)20-8-12-4-1-3-11-5-2-6-19-15(11)12/h1-6,9-10,14H,7-8,17H2,(H,18,21)(H,20,22)/t14-/m0/s1

Standard InChI Key:  MYVWBLZGPYUKOX-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5284556

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.35

Molecular Weight (Monoisotopic): 295.1433

AlogP: 1.14

#Rotatable Bonds: 5

Polar Surface Area: 96.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.06

CX Basic pKa: 7.84

CX LogP: 0.29

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.84

References

1. Rahman MS, Kumari S, Esfahani SH, Nozohouri S, Jayaraman S, Kinarivala N, Kocot J, Baez A, Farris D, Abbruscato TJ, Karamyan VT, Trippier PC..  (2021)  Discovery of First-in-Class Peptidomimetic Neurolysin Activators Possessing Enhanced Brain Penetration and Stability.,  64  (17.0): [PMID:34436882] [10.1021/acs.jmedchem.1c00759]

Source

Source(1):

• Scientific Literature