ID: ALA4863801

Max Phase: Preclinical

Molecular Formula: C21H17N3O5S

Molecular Weight: 423.45

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H]1CN(C(=O)c2cc3c(O)c4c(c(O)c3s2)C(=O)c2ccccc2C4=O)C[C@H]1N

Standard InChI:  InChI=1S/C21H17N3O5S/c22-11-6-24(7-12(11)23)21(29)13-5-10-18(27)14-15(19(28)20(10)30-13)17(26)9-4-2-1-3-8(9)16(14)25/h1-5,11-12,27-28H,6-7,22-23H2/t11-,12-/m1/s1

Standard InChI Key:  SWVOJRXXFXIIJX-VXGBXAGGSA-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: 423.45

Molecular Weight (Monoisotopic): 423.0889

AlogP: 1.20

#Rotatable Bonds: 1

Polar Surface Area: 146.95

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.08

CX Basic pKa: 9.10

CX LogP: 1.36

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.19

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