ID: ALA4857070

Max Phase: Preclinical

Molecular Formula: C19H14N2O5S

Molecular Weight: 382.40

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C19H14N2O5S/c20-5-6-21-19(26)11-7-10-16(24)12-13(17(25)18(10)27-11)15(23)9-4-2-1-3-8(9)14(12)22/h1-4,7,24-25H,5-6,20H2,(H,21,26)

Standard InChI Key:  QGCCTPSQFOFKNK-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: 382.40

Molecular Weight (Monoisotopic): 382.0623

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 129.72

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.01

CX Basic pKa: 9.28

CX LogP: 2.00

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.25

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