ID: ALA3127362

Max Phase: Preclinical

Molecular Formula: C33H64ClN9O3

Molecular Weight: 633.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCCCCNCCCCNC(=O)c1cc(C(=O)NCCCCNCCCCN)cc(C(=O)NCCCCNCCCCN)c1

Standard InChI:  InChI=1S/C33H63N9O3.ClH/c34-13-1-4-16-37-19-7-10-22-40-31(43)28-25-29(32(44)41-23-11-8-20-38-17-5-2-14-35)27-30(26-28)33(45)42-24-12-9-21-39-18-6-3-15-36;/h25-27,37-39H,1-24,34-36H2,(H,40,43)(H,41,44)(H,42,45);1H

Standard InChI Key:  XOVZCMYYIHKVBY-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: 633.93

Molecular Weight (Monoisotopic): 633.5054

AlogP: 1.20

#Rotatable Bonds: 30

Polar Surface Area: 201.45

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.36

CX Basic pKa: 11.06

CX LogP: -0.82

CX LogD: -17.11

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.06

Np Likeness Score: -0.21

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