ID: ALA4869343

Max Phase: Preclinical

Molecular Formula: C21H19N3O5S

Molecular Weight: 425.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H19N3O5S/c22-5-7-24(8-6-23)21(29)13-9-12-18(27)14-15(19(28)20(12)30-13)17(26)11-4-2-1-3-10(11)16(14)25/h1-4,9,27-28H,5-8,22-23H2

Standard InChI Key:  IUWPBUROOMULJC-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: 425.47

Molecular Weight (Monoisotopic): 425.1045

AlogP: 1.45

#Rotatable Bonds: 5

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: 7.01

CX Basic pKa: 9.52

CX LogP: 0.85

CX LogD: 0.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.26

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