(4-(((14-Methyl-5-oxo-5,7,8,13,13b,14-hexahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-10-yl)oxy)methyl)phenyl)boronic acid

ID: ALA4634313

PubChem CID: 156010030

Max Phase: Preclinical

Molecular Formula: C26H24BN3O4

Molecular Weight: 453.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(B(O)O)cc5)cc34)C21

Standard InChI:  InChI=1S/C26H24BN3O4/c1-29-23-5-3-2-4-20(23)26(31)30-13-12-19-21-14-18(10-11-22(21)28-24(19)25(29)30)34-15-16-6-8-17(9-7-16)27(32)33/h2-11,14,25,28,32-33H,12-13,15H2,1H3

Standard InChI Key:  SOJXENMCINZIBC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4634313

   ---

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: 453.31

Molecular Weight (Monoisotopic): 453.1860

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Li X, Wu S, Dong G, Chen S, Ma Z, Liu D, Sheng C..  (2020)  Natural Product Evodiamine with Borate Trigger Unit: Discovery of Potent Antitumor Agents against Colon Cancer.,  11  (4): [PMID:32292547] [10.1021/acsmedchemlett.9b00513]

Source

Source(1):

• Scientific Literature