3-(4-(4-bromo-1,1-dioxidobenzo[b]thiophene-2-carbonyl)piperazine-1-carbonyl)-7-(diethylamino)-2H-chromen-2-one

ID: ALA4471915

Chembl Id: CHEMBL4471915

PubChem CID: 138454793

Max Phase: Preclinical

Molecular Formula: C27H26BrN3O6S

Molecular Weight: 600.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5c(Br)cccc5S4(=O)=O)CC3)c(=O)oc2c1

Standard InChI:  InChI=1S/C27H26BrN3O6S/c1-3-29(4-2)18-9-8-17-14-20(27(34)37-22(17)15-18)25(32)30-10-12-31(13-11-30)26(33)24-16-19-21(28)6-5-7-23(19)38(24,35)36/h5-9,14-16H,3-4,10-13H2,1-2H3

Standard InChI Key:  LEVMMUZFAXTJOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471915

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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

Calculated Properties

Molecular Weight: 600.49

Molecular Weight (Monoisotopic): 599.0726

AlogP: 3.51

#Rotatable Bonds: 5

Polar Surface Area: 108.21

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.16

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -0.97

References

1. Cai G, Yu W, Song D, Zhang W, Guo J, Zhu J, Ren Y, Kong L..  (2019)  Discovery of fluorescent coumarin-benzo[b]thiophene 1, 1-dioxide conjugates as mitochondria-targeting antitumor STAT3 inhibitors.,  174  [PMID:31048139] [10.1016/j.ejmech.2019.04.024]

Source

Source(1):

• Scientific Literature