ID: ALA539242

Max Phase: Preclinical

Molecular Formula: C37H44Br3N5O4

Molecular Weight: 619.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCNCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C37H41N5O4.3BrH/c43-34-28-14-3-10-26-11-4-15-29(32(26)28)35(44)41(34)24-8-22-39-19-2-1-18-38-20-7-21-40-23-9-25-42-36(45)30-16-5-12-27-13-6-17-31(33(27)30)37(42)46;;;/h3-6,10-17,38-40H,1-2,7-9,18-25H2;3*1H

Standard InChI Key:  QAPUZVTVUDXPIN-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: 619.77

Molecular Weight (Monoisotopic): 619.3159

AlogP: 4.60

#Rotatable Bonds: 17

Polar Surface Area: 110.85

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.83

CX LogP: 3.31

CX LogD: -3.42

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.35

References

1. Lin PK, Pavlov VA..  (2000)  The synthesis and in vitro cytotoxic studies of novel bis-naphthalimidopropyl polyamine derivatives.,  10  (14): [PMID:10915063] [10.1016/s0960-894x(00)00293-6]

Source

Source(1):

• Scientific Literature