ID: ALA88160

Max Phase: Preclinical

Molecular Formula: C26H34F3N7O2

Molecular Weight: 533.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12

Standard InChI:  InChI=1S/C26H34F3N7O2/c1-18-22-23(19(25(37)33(2)3)16-31-24(22)34(4)32-18)30-10-7-11-35-12-14-36(15-13-35)20-8-5-6-9-21(20)38-17-26(27,28)29/h5-6,8-9,16H,7,10-15,17H2,1-4H3,(H,30,31)

Standard InChI Key:  BSUZYOKJXFBXNY-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: 533.60

Molecular Weight (Monoisotopic): 533.2726

AlogP: 3.54

#Rotatable Bonds: 9

Polar Surface Area: 78.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.76

CX LogP: 2.74

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -2.03

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