ID: ALA4871049

Max Phase: Preclinical

Molecular Formula: C24H20N2O5S

Molecular Weight: 448.50

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC1CN2CCC1CC2)c1cc2c(O)c3c(c(O)c2s1)C(=O)c1ccccc1C3=O

Standard InChI:  InChI=1S/C24H20N2O5S/c27-19-12-3-1-2-4-13(12)20(28)18-17(19)21(29)14-9-16(32-23(14)22(18)30)24(31)25-15-10-26-7-5-11(15)6-8-26/h1-4,9,11,15,29-30H,5-8,10H2,(H,25,31)

Standard InChI Key:  NJFQURIIYKUXDT-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: 448.50

Molecular Weight (Monoisotopic): 448.1093

AlogP: 2.91

#Rotatable Bonds: 2

Polar Surface Area: 106.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.77

CX Basic pKa: 7.51

CX LogP: 3.33

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.11

References

1. Volodina YL, Tikhomirov AS, Dezhenkova LG, Ramonova AA, Kononova AV, Andreeva DV, Kaluzhny DN, Schols D, Moisenovich MM, Shchekotikhin AE, Shtil AA..  (2021)  Thiophene-2-carboxamide derivatives of anthraquinone: A new potent antitumor chemotype.,  221  [PMID:34082225] [10.1016/j.ejmech.2021.113521]

Source

Source(1):

• Scientific Literature