ID: ALA3216193

Max Phase: Preclinical

Molecular Formula: C26H42Cl2N2O2

Molecular Weight: 412.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCNC(c1ccc(O)cc1)C(NCCCCCC)c1ccc(O)cc1.Cl.Cl

Standard InChI:  InChI=1S/C26H40N2O2.2ClH/c1-3-5-7-9-19-27-25(21-11-15-23(29)16-12-21)26(28-20-10-8-6-4-2)22-13-17-24(30)18-14-22;;/h11-18,25-30H,3-10,19-20H2,1-2H3;2*1H

Standard InChI Key:  OKGWLEZVXMNEAM-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: 412.62

Molecular Weight (Monoisotopic): 412.3090

AlogP: 6.22

#Rotatable Bonds: 15

Polar Surface Area: 64.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.89

CX Basic pKa: 9.40

CX LogP: 6.18

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.26

Np Likeness Score: 0.07

References

1. von Angerer E, Egginger G, Kranzfelder G, Bernhauer H, Schönenberger H..  (1982)  N,N'-Dialkyl-1,2-bis(hydroxyphenyl)ethylenediamines and N,N-dialkyl-4,5-bis(4-hydroxyphenyl)imidazolidines: syntheses and evaluation of their mammary tumor inhibiting activity.,  25  (7): [PMID:6809943] [10.1021/jm00349a013]

Source

Source(1):

• Scientific Literature