ID: ALA2392466

Max Phase: Preclinical

Molecular Formula: C31H40ClN3O

Molecular Weight: 469.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H39N3O.ClH/c1-3-4-5-6-7-17-24-30(35)34(29-22-15-10-16-23-29)25-26(2)31(32-27-18-11-8-12-19-27)33-28-20-13-9-14-21-28;/h8-16,18-23,26H,3-7,17,24-25H2,1-2H3,(H,32,33);1H

Standard InChI Key:  QWJKGEWTARVJGI-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: 469.67

Molecular Weight (Monoisotopic): 469.3093

AlogP: 8.25

#Rotatable Bonds: 13

Polar Surface Area: 44.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.54

CX LogP: 8.20

CX LogD: 7.83

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -0.79

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