ID: ALA267937

Max Phase: Preclinical

Molecular Formula: C18H21IO2

Molecular Weight: 396.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(c1ccc(O)cc1)C(CC)c1ccc(O)c(I)c1

Standard InChI:  InChI=1S/C18H21IO2/c1-3-15(12-5-8-14(20)9-6-12)16(4-2)13-7-10-18(21)17(19)11-13/h5-11,15-16,20-21H,3-4H2,1-2H3

Standard InChI Key:  FTDFPDSIXDKWJJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.27

Molecular Weight (Monoisotopic): 396.0586

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.62

CX Basic pKa:

CX LogP: 6.29

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.37

References

1. Heiman DF, Senderoff SG, Katzenellenbogen JA, Neeley RJ..  (1980)  Estrogen receptor based imaging agents. 1. Synthesis and receptor binding affinity of some aromatic and D-ring halogenated estrogens.,  23  (9): [PMID:7411555] [10.1021/jm00183a007]

2. Fevig TL, Lloyd JE, Zablocki JA, Katzenellenbogen JA..  (1987)  Preparation, receptor binding, and fluorescence properties of hexestrol-fluorophore conjugates: evaluation of site of attachment, fluorophore structure, and fluorophore-ligand spacing.,  30  (1): [PMID:3027331] [10.1021/jm00384a026]

Source

Source(1):

• Scientific Literature