11-Butoxy-1H-naphtho[1,2-c]chromene-1,4,5-trione

ID: ALA5283574

Chembl Id: CHEMBL5283574

Max Phase: Preclinical

Molecular Formula: C21H16O5

Molecular Weight: 348.35

Names and Identifiers

Canonical SMILES:  CCCCOc1cc2c(c3c(=O)oc4ccccc4c13)C(=O)C=CC2=O

Standard InChI:  InChI=1S/C21H16O5/c1-2-3-10-25-17-11-13-14(22)8-9-15(23)18(13)20-19(17)12-6-4-5-7-16(12)26-21(20)24/h4-9,11H,2-3,10H2,1H3

Standard InChI Key:  RLGWROLOWFOSKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283574

   ---

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: 348.35

Molecular Weight (Monoisotopic): 348.0998

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: 0.81

References

1. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source

Source(1):

• Scientific Literature