ID: ALA3127363

Max Phase: Preclinical

Molecular Formula: C45H91ClN12O3

Molecular Weight: 847.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCCCCNCCCCNCCCCNC(=O)c1cc(C(=O)NCCCCNCCCCNCCCCN)cc(C(=O)NCCCCNCCCCNCCCCN)c1

Standard InChI:  InChI=1S/C45H90N12O3.ClH/c46-19-1-4-22-49-25-7-10-28-52-31-13-16-34-55-43(58)40-37-41(44(59)56-35-17-14-32-53-29-11-8-26-50-23-5-2-20-47)39-42(38-40)45(60)57-36-18-15-33-54-30-12-9-27-51-24-6-3-21-48;/h37-39,49-54H,1-36,46-48H2,(H,55,58)(H,56,59)(H,57,60);1H

Standard InChI Key:  XADLDTZDHRKFNI-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: 847.30

Molecular Weight (Monoisotopic): 846.7259

AlogP: 2.31

#Rotatable Bonds: 45

Polar Surface Area: 237.54

Molecular Species: BASE

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.36

CX Basic pKa: 11.35

CX LogP: -0.19

CX LogD: -22.82

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -0.15

References

1. Muth A, Madan M, Archer JJ, Ocampo N, Rodriguez L, Phanstiel O..  (2014)  Polyamine transport inhibitors: design, synthesis, and combination therapies with difluoromethylornithine.,  57  (2): [PMID:24405276] [10.1021/jm401174a]

Source

Source(1):

• Scientific Literature