ID: ALA5283630

Max Phase: Preclinical

Molecular Formula: C27H49N5

Molecular Weight: 443.72

Representations

Canonical SMILES:  CNc1cc(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)c1

Standard InChI:  InChI=1S/C27H49N5/c1-28-27-19-23(21-29-14-8-16-31-25-10-4-2-5-11-25)18-24(20-27)22-30-15-9-17-32-26-12-6-3-7-13-26/h18-20,25-26,28-32H,2-17,21-22H2,1H3

Standard InChI Key:  KIVIBJLRCRUXBC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 443.72

Molecular Weight (Monoisotopic): 443.3988

AlogP: 4.53

#Rotatable Bonds: 15

Polar Surface Area: 60.15

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.89

CX LogP: 3.55

CX LogD: -3.15

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.23

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