(S)-4-(7-methoxy-6-(3-methylbut-2-enyl)-4-oxochroman-2-yl)phenyl 4-nitrobenzoate

ID: ALA4165577

PubChem CID: 145956096

Max Phase: Preclinical

Molecular Formula: C28H25NO7

Molecular Weight: 487.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)O2

Standard InChI:  InChI=1S/C28H25NO7/c1-17(2)4-5-20-14-23-24(30)15-26(36-27(23)16-25(20)34-3)18-8-12-22(13-9-18)35-28(31)19-6-10-21(11-7-19)29(32)33/h4,6-14,16,26H,5,15H2,1-3H3/t26-/m0/s1

Standard InChI Key:  LIWUKYBQZUOKDO-SANMLTNESA-N

Molfile:  

     RDKit          2D

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M  CHG  2  34   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4165577

   ---

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

Calculated Properties

Molecular Weight: 487.51

Molecular Weight (Monoisotopic): 487.1631

AlogP: 6.04

#Rotatable Bonds: 7

Polar Surface Area: 104.97

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: 0.63

References

1. Gupta N, Qayum A, Raina A, Shankar R, Gairola S, Singh S, Sangwan PL..  (2018)  Synthesis and biological evaluation of novel bavachinin analogs as anticancer agents.,  145  [PMID:29335212] [10.1016/j.ejmech.2018.01.006]

Source

Source(1):

• Scientific Literature