ID: ALA4203360

Max Phase: Preclinical

Molecular Formula: C23H30Cl2N2

Molecular Weight: 405.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(CCN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1Cl

Standard InChI:  InChI=1S/C23H30Cl2N2/c24-20-7-6-16(12-21(20)25)8-11-26-10-3-4-17-13-18-14-19(23(17)26)15-27-9-2-1-5-22(18)27/h6-7,12-13,18-19,22-23H,1-5,8-11,14-15H2/t18-,19+,22+,23+/m0/s1

Standard InChI Key:  QSGKSMVFHCLOMK-TWRVUUBYSA-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: 405.41

Molecular Weight (Monoisotopic): 404.1786

AlogP: 5.43

#Rotatable Bonds: 3

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.86

CX LogP: 5.25

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: 0.28

References

1. Zhang X, Liu Q, Zhang N, Li QQ, Liu ZD, Li YH, Gao LM, Wang YC, Deng HB, Song DQ..  (2018)  Discovery and evolution of aloperine derivatives as novel anti-filovirus agents through targeting entry stage.,  149  [PMID:29494844] [10.1016/j.ejmech.2018.02.061]

Source

Source(1):

• Scientific Literature