ID: ALA5275054

Max Phase: Preclinical

Molecular Formula: C30H23NO3

Molecular Weight: 445.52

Representations

Canonical SMILES:  CC(=O)N1C(c2ccccc2)Cc2c(c(=O)oc3c2ccc2ccccc23)C1c1ccccc1

Standard InChI:  InChI=1S/C30H23NO3/c1-19(32)31-26(21-11-4-2-5-12-21)18-25-24-17-16-20-10-8-9-15-23(20)29(24)34-30(33)27(25)28(31)22-13-6-3-7-14-22/h2-17,26,28H,18H2,1H3

Standard InChI Key:  IEYSDSCYOPDQKY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 445.52

Molecular Weight (Monoisotopic): 445.1678

AlogP: 6.18

#Rotatable Bonds: 2

Polar Surface Area: 50.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 0.06

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