ID: ALA5279661

Max Phase: Preclinical

Molecular Formula: C27H23NO3

Molecular Weight: 409.49

Representations

Canonical SMILES:  CC(=O)N1C(c2ccccc2)Cc2c(c(=O)oc3cc(C)ccc23)C1c1ccccc1

Standard InChI:  InChI=1S/C27H23NO3/c1-17-13-14-21-22-16-23(19-9-5-3-6-10-19)28(18(2)29)26(20-11-7-4-8-12-20)25(22)27(30)31-24(21)15-17/h3-15,23,26H,16H2,1-2H3

Standard InChI Key:  SLADUDBIPBRPFW-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: 409.49

Molecular Weight (Monoisotopic): 409.1678

AlogP: 5.34

#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: 4.74

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.10

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