ID: ALA3779982

Max Phase: Preclinical

Molecular Formula: C30H43N7

Molecular Weight: 501.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(NC3CCNCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)nc2c1

Standard InChI:  InChI=1S/C30H43N7/c1-2-7-25(8-3-1)33-18-6-17-32-21-23-11-13-24(14-12-23)22-34-30-36-28-10-5-4-9-27(28)29(37-30)35-26-15-19-31-20-16-26/h4-5,9-14,25-26,31-33H,1-3,6-8,15-22H2,(H2,34,35,36,37)

Standard InChI Key:  SHIKEDQVUTVKBS-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: 501.72

Molecular Weight (Monoisotopic): 501.3580

AlogP: 4.81

#Rotatable Bonds: 12

Polar Surface Area: 85.93

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.68

CX LogP: 4.07

CX LogD: -1.84

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.82

References

1. Zhang H, Kang D, Huang B, Liu N, Zhao F, Zhan P, Liu X..  (2016)  Discovery of non-peptide small molecular CXCR4 antagonists as anti-HIV agents: Recent advances and future opportunities.,  114  [PMID:26974376] [10.1016/j.ejmech.2016.02.051]

2. Peng D, Cao B, Zhou YJ, Long YQ..  (2018)  The chemical diversity and structure-based evolution of non-peptide CXCR4 antagonists with diverse therapeutic potential.,  149  [PMID:29500940] [10.1016/j.ejmech.2018.02.043]

Source

Source(1):

• Scientific Literature