ID: ALA1760338

Max Phase: Preclinical

Molecular Formula: C21H21ClN4O2

Molecular Weight: 396.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1

Standard InChI:  InChI=1S/C21H21ClN4O2/c1-28-20-5-3-2-4-19(20)25-10-12-26(13-11-25)21(27)18-14-17(23-24-18)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24)

Standard InChI Key:  DEYOMMQLWMIBRN-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: 396.88

Molecular Weight (Monoisotopic): 396.1353

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 61.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.22

CX Basic pKa: 2.32

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.84

References

1. Hoveyda HR, Roy MO, Blanc S, Noël S, Salvino JM, Ator MA, Fraser G..  (2011)  Discovery of 3-aryl-5-acylpiperazinyl-pyrazoles as antagonists to the NK3 receptor.,  21  (7): [PMID:21376585] [10.1016/j.bmcl.2011.02.033]

Source

Source(1):

• Scientific Literature