N1,N1'-([1,1'-biphenyl]-4,4'-diylbis(methylene))bis(N3-cyclohexylpropane-1,3-diamine)

ID: ALA5282178

Max Phase: Preclinical

Molecular Formula: C32H50N4

Molecular Weight: 490.78

Names and Identifiers

Canonical SMILES:  c1cc(-c2ccc(CNCCCNC3CCCCC3)cc2)ccc1CNCCCNC1CCCCC1

Standard InChI:  InChI=1S/C32H50N4/c1-3-9-31(10-4-1)35-23-7-21-33-25-27-13-17-29(18-14-27)30-19-15-28(16-20-30)26-34-22-8-24-36-32-11-5-2-6-12-32/h13-20,31-36H,1-12,21-26H2

Standard InChI Key:  PQFXBEBLUJRZQA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282178

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.78

Molecular Weight (Monoisotopic): 490.4035

AlogP: 6.16

#Rotatable Bonds: 15

Polar Surface Area: 48.12

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.89

CX LogP: 5.73

CX LogD: -0.93

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.28

References

1. Fang X, Meng Q, Zhang H, Liang B, Zhu S, Wang J, Zhang C, Huang LS, Zhang X, Schooley RT, An J, Xu Y, Huang Z..  (2020)  Design, synthesis, and biological characterization of a new class of symmetrical polyamine-based small molecule CXCR4 antagonists.,  200  [PMID:32492596] [10.1016/j.ejmech.2020.112410]

Source

Source(1):

• Scientific Literature