ID: ALA4286689

Max Phase: Preclinical

Molecular Formula: C26H30N4O3S2

Molecular Weight: 510.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(CSC(=S)N2CCN(c3ccccc3)CC2)N(C)C(=O)NC1c1ccccc1

Standard InChI:  InChI=1S/C26H30N4O3S2/c1-3-33-24(31)22-21(28(2)25(32)27-23(22)19-10-6-4-7-11-19)18-35-26(34)30-16-14-29(15-17-30)20-12-8-5-9-13-20/h4-13,23H,3,14-18H2,1-2H3,(H,27,32)

Standard InChI Key:  IWWSAVYAKRTSHY-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: 510.69

Molecular Weight (Monoisotopic): 510.1759

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.47

CX Basic pKa: 3.43

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.13

References

1. Mostafa AS, Selim KB..  (2018)  Synthesis and anticancer activity of new dihydropyrimidinone derivatives.,  156  [PMID:30015070] [10.1016/j.ejmech.2018.07.004]

Source

Source(1):

• Scientific Literature