ID: ALA3608740

Max Phase: Preclinical

Molecular Formula: C16H16N6OS

Molecular Weight: 340.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1

Standard InChI:  InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1

Standard InChI Key:  HQFWWFCJWZXHFM-SNVBAGLBSA-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: 340.41

Molecular Weight (Monoisotopic): 340.1106

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 76.80

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: 0.87

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.61

References

1. Hoveyda HR, Fraser GL, Dutheuil G, El Bousmaqui M, Korac J, Lenoir F, Lapin A, Noël S..  (2015)  Optimization of Novel Antagonists to the Neurokinin-3 Receptor for the Treatment of Sex-Hormone Disorders (Part II).,  6  (7): [PMID:26191358] [10.1021/acsmedchemlett.5b00117]

2.  (2016)  Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, 

Source

Source(2):

• Scientific Literature
• BindingDB Database