ID: ALA2392460

Max Phase: Preclinical

Molecular Formula: C35H48ClN3O

Molecular Weight: 525.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1.Cl

Standard InChI:  InChI=1S/C35H47N3O.ClH/c1-3-4-5-6-7-8-9-10-11-21-28-34(39)38(33-26-19-14-20-27-33)29-30(2)35(36-31-22-15-12-16-23-31)37-32-24-17-13-18-25-32;/h12-20,22-27,30H,3-11,21,28-29H2,1-2H3,(H,36,37);1H

Standard InChI Key:  HABHGWZCAROGBH-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: 525.78

Molecular Weight (Monoisotopic): 525.3719

AlogP: 9.81

#Rotatable Bonds: 17

Polar Surface Area: 44.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.54

CX LogP: 9.98

CX LogD: 9.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.71

References

1. Korshin EE, Zakharova LG, Levin YA, Shulaeva MP, Pozdeev OK..  (2013)  Anti-influenza active and low toxic N-phenyl-substituted β-amidoamidines structurally related to natural antibiotic amidinomycin.,  23  (8): [PMID:23489622] [10.1016/j.bmcl.2013.02.053]

Source

Source(1):

• Scientific Literature