N1,N1'-(1,4-phenylenebis(methylene))bis(N3-cyclohexylpropane-1,3-diamine)

ID: ALA5283078

Chembl Id: CHEMBL5283078

Max Phase: Preclinical

Molecular Formula: C26H46N4

Molecular Weight: 414.68

Names and Identifiers

Canonical SMILES:  c1cc(CNCCCNC2CCCCC2)ccc1CNCCCNC1CCCCC1

Standard InChI:  InChI=1S/C26H46N4/c1-3-9-25(10-4-1)29-19-7-17-27-21-23-13-15-24(16-14-23)22-28-18-8-20-30-26-11-5-2-6-12-26/h13-16,25-30H,1-12,17-22H2

Standard InChI Key:  HAKFGEFAVSVPJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283078

   ---

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: 414.68

Molecular Weight (Monoisotopic): 414.3722

AlogP: 4.49

#Rotatable Bonds: 14

Polar Surface Area: 48.12

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.89

CX LogP: 4.08

CX LogD: -2.58

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.34

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