ID: ALA4100323

Max Phase: Preclinical

Molecular Formula: C33H40N6O5

Molecular Weight: 600.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCNCCCN)C3=O

Standard InChI:  InChI=1S/C33H40N6O5/c1-44-27-8-3-2-7-22(27)21-37-16-6-20-39-32(42)25-11-9-23-28-24(10-12-26(29(25)28)33(39)43)31(41)38(30(23)40)19-5-15-36-18-17-35-14-4-13-34/h2-3,7-12,35-37H,4-6,13-21,34H2,1H3

Standard InChI Key:  HVKGTKVSZFUWPL-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: 600.72

Molecular Weight (Monoisotopic): 600.3060

AlogP: 2.14

#Rotatable Bonds: 17

Polar Surface Area: 146.10

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.13

CX LogP: 0.71

CX LogD: -5.14

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.37

References

1. Milelli A, Marchetti C, Greco ML, Moraca F, Costa G, Turrini E, Catanzaro E, Betari N, Calcabrini C, Sissi C, Alcaro S, Fimognari C, Tumiatti V, Minarini A..  (2017)  Naphthalene diimide-polyamine hybrids as antiproliferative agents: Focus on the architecture of the polyamine chains.,  128  [PMID:28157593] [10.1016/j.ejmech.2017.01.025]

Source

Source(1):

• Scientific Literature