2,8-dihydroxy-5-(2-oxo-3-(piperidin-1-ylmethoxy)propyl)-5,6-dihydro-11H-chromeno[4,3-c]cinnolin-11-one

ID: ALA5187253

Chembl Id: CHEMBL5187253

PubChem CID: 168278919

Max Phase: Preclinical

Molecular Formula: C24H25N3O6

Molecular Weight: 451.48

Names and Identifiers

Canonical SMILES:  O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O

Standard InChI:  InChI=1S/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2

Standard InChI Key:  ZOIOYCAFYGHCOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187253

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.48

Molecular Weight (Monoisotopic): 451.1743

AlogP: 3.05

#Rotatable Bonds: 6

Polar Surface Area: 115.48

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.28

CX Basic pKa: 6.28

CX LogP: 1.96

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: 0.13

References

1. Kurtanović N, Tomašević N, Matić S, Mitrović MM, Kostić DA, Sabatino M, Antonini L, Ragno R, Mladenović M..  (2022)  Human estrogen receptor α antagonists, part 2: Synthesis driven by rational design, in vitro antiproliferative, and in vivo anticancer evaluation of innovative coumarin-related antiestrogens as breast cancer suppressants.,  227  [PMID:34710747] [10.1016/j.ejmech.2021.113869]

Source

Source(1):

• Scientific Literature