ID: ALA4848049

Max Phase: Preclinical

Molecular Formula: C22H18N2O5S

Molecular Weight: 422.46

Molecule Type: Unknown

Representations

Canonical SMILES:  NC1CCCN(C(=O)c2cc3c(O)c4c(c(O)c3s2)C(=O)c2ccccc2C4=O)C1

Standard InChI:  InChI=1S/C22H18N2O5S/c23-10-4-3-7-24(9-10)22(29)14-8-13-19(27)15-16(20(28)21(13)30-14)18(26)12-6-2-1-5-11(12)17(15)25/h1-2,5-6,8,10,27-28H,3-4,7,9,23H2

Standard InChI Key:  GHILXKINEYCOSO-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: 2.65

#Rotatable Bonds: 1

Polar Surface Area: 120.93

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.01

CX Basic pKa: 9.48

CX LogP: 2.69

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.35

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