2-{3-[4-(4-Fluoro-2-methoxy-phenyl)-piperazin-1-yl]-propylamino}-N,N-dimethyl-nicotinamide

ID: ALA420620

Chembl Id: CHEMBL420620

PubChem CID: 10621790

Max Phase: Preclinical

Molecular Formula: C22H30FN5O2

Molecular Weight: 415.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1

Standard InChI:  InChI=1S/C22H30FN5O2/c1-26(2)22(29)18-6-4-9-24-21(18)25-10-5-11-27-12-14-28(15-13-27)19-8-7-17(23)16-20(19)30-3/h4,6-9,16H,5,10-15H2,1-3H3,(H,24,25)

Standard InChI Key:  ONPBIKNDHFIIGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA420620

   2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

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

Calculated Properties

Molecular Weight: 415.51

Molecular Weight (Monoisotopic): 415.2384

AlogP: 2.56

#Rotatable Bonds: 8

Polar Surface Area: 60.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.43

CX LogP: 2.57

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.99

References

1. Elworthy TR, Ford AP, Bantle GW, Morgans DJ, Ozer RS, Palmer WS, Repke DB, Romero M, Sandoval L, Sjogren EB, Talamás FX, Vazquez A, Wu H, Arredondo NF, Blue DR, DeSousa A, Gross LM, Kava MS, Lesnick JD, Vimont RL, Williams TJ, Zhu QM, Pfister JR, Clarke DE..  (1997)  N-arylpiperazinyl-N'-propylamino derivatives of heteroaryl amides as functional uroselective alpha 1-adrenoceptor antagonists.,  40  (17): [PMID:9276013] [10.1021/jm970166j]

Source

Source(1):

• Scientific Literature