ID: ALA4515129

Max Phase: Preclinical

Molecular Formula: C24H32N4O2S

Molecular Weight: 440.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCNC(=O)c1ccc2cc(C(=O)NCCCN(C)C)c3sccc3c2c1

Standard InChI:  InChI=1S/C24H32N4O2S/c1-27(2)12-5-10-25-23(29)18-8-7-17-15-21(24(30)26-11-6-13-28(3)4)22-19(9-14-31-22)20(17)16-18/h7-9,14-16H,5-6,10-13H2,1-4H3,(H,25,29)(H,26,30)

Standard InChI Key:  DPACUNQJDPDMLA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.61

Molecular Weight (Monoisotopic): 440.2246

AlogP: 3.42

#Rotatable Bonds: 10

Polar Surface Area: 64.68

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.60

CX LogP: 2.14

CX LogD: -1.64

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.05

References

1. Perin N, Rep V, Sović I, Juričić Š, Selgrad D, Klobučar M, Pržulj N, Gupta CL, Malod-Dognin N, Pavelić SK, Hranjec M..  (2020)  Antiproliferative activity and mode of action analysis of novel amino and amido substituted phenantrene and naphtho[2,1-b]thiophene derivatives.,  185  [PMID:31734024] [10.1016/j.ejmech.2019.111833]

Source

Source(1):

• Scientific Literature