ID: ALA4527884

Max Phase: Preclinical

Molecular Formula: C18H20N2OS

Molecular Weight: 312.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCNC(=O)c1cc2ccccc2c2ccsc12

Standard InChI:  InChI=1S/C18H20N2OS/c1-20(2)10-5-9-19-18(21)16-12-13-6-3-4-7-14(13)15-8-11-22-17(15)16/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,19,21)

Standard InChI Key:  OZGDMIBPKILFGE-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: 312.44

Molecular Weight (Monoisotopic): 312.1296

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 2.99

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.39

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