3-(3,4-dihydroxyphenethyl)-1-(3,4-dihydroxyphenyl)-7,8-dihydroxychromeno[3,4-b]pyrrol-4(3H)-one

ID: ALA5289972

Chembl Id: CHEMBL5289972

Max Phase: Preclinical

Molecular Formula: C25H19NO8

Molecular Weight: 461.43

Names and Identifiers

Canonical SMILES:  O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)cn(CCc3ccc(O)c(O)c3)c12

Standard InChI:  InChI=1S/C25H19NO8/c27-16-3-1-12(7-18(16)29)5-6-26-11-15(13-2-4-17(28)19(30)8-13)23-14-9-20(31)21(32)10-22(14)34-25(33)24(23)26/h1-4,7-11,27-32H,5-6H2

Standard InChI Key:  KXHHKZGXANWIJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289972

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Molecule Features

Natural Product: Yes

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: 461.43

Molecular Weight (Monoisotopic): 461.1111

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 156.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.61

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: 0.40

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature