ID: ALA4871615

Max Phase: Preclinical

Molecular Formula: C22H18N2O5S

Molecular Weight: 422.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC1CCCNC1)c1cc2c(O)c3c(c(O)c2s1)C(=O)c1ccccc1C3=O

Standard InChI:  InChI=1S/C22H18N2O5S/c25-17-11-5-1-2-6-12(11)18(26)16-15(17)19(27)13-8-14(30-21(13)20(16)28)22(29)24-10-4-3-7-23-9-10/h1-2,5-6,8,10,23,27-28H,3-4,7,9H2,(H,24,29)

Standard InChI Key:  VHCWGLRCNHPFBP-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: 422.46

Molecular Weight (Monoisotopic): 422.0936

AlogP: 2.57

#Rotatable Bonds: 2

Polar Surface Area: 115.73

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.01

CX Basic pKa: 9.58

CX LogP: 2.70

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.27

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