ID: ALA4456952

Max Phase: Preclinical

Molecular Formula: C22H19NO4

Molecular Weight: 361.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cc(=O)c3cc(OC)c4cccc(OC)c4c3[nH]2)cc1

Standard InChI:  InChI=1S/C22H19NO4/c1-25-14-9-7-13(8-10-14)17-12-18(24)16-11-20(27-3)15-5-4-6-19(26-2)21(15)22(16)23-17/h4-12H,1-3H3,(H,23,24)

Standard InChI Key:  KCQYCVMSWZNNRJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 361.40

Molecular Weight (Monoisotopic): 361.1314

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 60.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.44

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: 0.20

References

1. Mohd Siddique MU, Barbhuiya TK, Sinha BN, Jayaprakash V..  (2019)  Phytoestrogens and their synthetic analogues as substrate mimic inhibitors of CYP1B1.,  163  [PMID:30503941] [10.1016/j.ejmech.2018.11.039]

Source

Source(1):

• Scientific Literature