ID: ALA1963307

Max Phase: Preclinical

Molecular Formula: C35H37FN2O3

Molecular Weight: 552.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C35H37FN2O3/c36-30-17-19-34(32(24-30)33(40)18-16-27-10-4-1-5-11-27)41-26-31(39)25-37-20-22-38(23-21-37)35(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,17,19,24,31,35,39H,16,18,20-23,25-26H2

Standard InChI Key:  KTGYQSLCEGJTLM-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: 552.69

Molecular Weight (Monoisotopic): 552.2788

AlogP: 5.79

#Rotatable Bonds: 12

Polar Surface Area: 53.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.79

CX LogP: 6.54

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.94

References

1. Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK..  (2012)  Lead optimization of antimalarial propafenone analogues.,  55  (13): [PMID:22708838] [10.1021/jm300286a]

Source

Source(1):

• Scientific Literature