ID: ALA584606

Max Phase: Preclinical

Molecular Formula: C21H29N5O

Molecular Weight: 367.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N

Standard InChI:  InChI=1S/C21H29N5O/c1-4-19-17(3)23-26(21(27)20(19)22)11-5-10-24-12-14-25(15-13-24)18-8-6-16(2)7-9-18/h4,6-9H,1,5,10-15,22H2,2-3H3

Standard InChI Key:  SSHKNPUBWWFZGC-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: 367.50

Molecular Weight (Monoisotopic): 367.2372

AlogP: 2.30

#Rotatable Bonds: 6

Polar Surface Area: 67.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.88

CX LogP: 1.91

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -1.50

References

1. Biancalani C, Giovannoni MP, Pieretti S, Cesari N, Graziano A, Vergelli C, Cilibrizzi A, Di Gianuario A, Colucci M, Mangano G, Garrone B, Polenzani L, Dal Piaz V..  (2009)  Further studies on arylpiperazinyl alkyl pyridazinones: discovery of an exceptionally potent, orally active, antinociceptive agent in thermally induced pain.,  52  (23): [PMID:19788200] [10.1021/jm900458r]

2. Vergelli C, Ciciani G, Cilibrizzi A, Crocetti L, Di Cesare Mannelli L, Ghelardini C, Guerrini G, Iacovone A, Giovannoni MP..  (2015)  Synthesis of five and six-membered heterocycles bearing an arylpiperazinylalkyl side chain as orally active antinociceptive agents.,  23  (19): [PMID:26361735] [10.1016/j.bmc.2015.08.043]

Source

Source(1):

• Scientific Literature