ID: ALA5286539

Max Phase: Preclinical

Molecular Formula: C20H24O3

Molecular Weight: 312.41

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)C[C@@H](C(C)(C)O)C3

Standard InChI:  InChI=1S/C20H24O3/c1-6-19(2,3)16-10-14-7-12-8-15(20(4,5)22)9-13(12)11-17(14)23-18(16)21/h6-7,10-11,15,22H,1,8-9H2,2-5H3/t15-/m0/s1

Standard InChI Key:  JLSMRLDLDWAQEH-HNNXBMFYSA-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: 312.41

Molecular Weight (Monoisotopic): 312.1725

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: 1.42

References

1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature