ID: ALA4218261

Max Phase: Preclinical

Molecular Formula: C18H13Cl2N3O4

Molecular Weight: 406.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2[nH]1

Standard InChI:  InChI=1S/C18H13Cl2N3O4/c1-27-17(25)15-8-16(24)11-6-9(3-5-14(11)23-15)21-18(26)22-10-2-4-12(19)13(20)7-10/h2-8H,1H3,(H,23,24)(H2,21,22,26)

Standard InChI Key:  SOEGUZXBWDTFJH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 406.23

Molecular Weight (Monoisotopic): 405.0283

AlogP: 4.27

#Rotatable Bonds: 3

Polar Surface Area: 100.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.18

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature