ID: ALA3422009

Max Phase: Preclinical

Molecular Formula: C26H19F2N5OS2

Molecular Weight: 519.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1

Standard InChI:  InChI=1S/C26H19F2N5OS2/c1-15-23-30-31-24(21-14-36-25(29-21)19-9-8-18(27)13-20(19)28)33(23)11-10-32(15)26(34)17-6-4-16(5-7-17)22-3-2-12-35-22/h2-9,12-15H,10-11H2,1H3/t15-/m1/s1

Standard InChI Key:  ZSIQAOCNFRWDNJ-OAHLLOKOSA-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: 519.60

Molecular Weight (Monoisotopic): 519.0999

AlogP: 6.29

#Rotatable Bonds: 4

Polar Surface Area: 63.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.14

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.86

References

1. Hoveyda HR, Fraser GL, Roy MO, Dutheuil G, Batt F, El Bousmaqui M, Korac J, Lenoir F, Lapin A, Noël S, Blanc S..  (2015)  Discovery and optimization of novel antagonists to the human neurokinin-3 receptor for the treatment of sex-hormone disorders (Part I).,  58  (7): [PMID:25738882] [10.1021/jm5017413]

2. 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]

Source

Source(1):

• Scientific Literature